ChemSpider 2D Image | BAY 41-2272 | C20H17FN6

BAY 41-2272

  • Molecular FormulaC20H17FN6
  • Average mass360.388 Da
  • Monoisotopic mass360.149872 Da
  • ChemSpider ID7974738

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

256376-24-6 [RN]
3-(4-Amino-5-cyclopropylpyrimidin-2-yl)-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine
3-(4-Amino-5-cyclopropylpyrimidine-2-yl)-1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridine
4-pyrimidinamine, 5-cyclopropyl-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]- [ACD/Index Name]
5-Cyclopropyl-2-[1-(2-fluorbenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-pyrimidinamin [German] [ACD/IUPAC Name]
5-Cyclopropyl-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-pyrimidinamine [ACD/IUPAC Name]
5-Cyclopropyl-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-pyrimidinamine [French] [ACD/IUPAC Name]
5-cyclopropyl-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-4-amine
5-Cyclopropyl-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-4-pyrimidinamine
5-cyclopropyl-2-{1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34A162J6WB [DBID]
B8810_SIGMA [DBID]
UNII:34A162J6WB [DBID]
UNII-34A162J6WB [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl group at position 1 and by a 4-amino-5-cyclopropylpyrimidin-2-yl group at position 3. It is an activator of soluble guanylate cyclase. ChEBI CHEBI:142435

    • Bio Activity:

      Activator of soluble guanylyl cyclase (sGC); acts at a nitric oxide (NO)-independent regulatory site in the sGC ?1 subunit. Inhibits platelet aggregation (IC50 = 36 nM) and phenylephrine-induced contr actions of rabbit aorta (IC50 = 0.30 ?M). Also reduces vascular smooth muscle growth through cAMP- and cGMP-dependent PKA and PKG pathways. Tocris Bioscience 4430
      Activator of soluble guanylyl cyclase (sGC); acts at a nitric oxide (NO)-independent regulatory site in the sGC ?1 subunit. Inhibits platelet aggregation (IC50 = 36 nM) and phenylephrine-induced contractions of rabbit aorta (IC50 = 0.30 ?M). Also reduces vascular smooth muscle growth through cAMP- and cGMP-dependent PKA and PKG pathways. Tocris Bioscience 4430
      Activator of soluble guanylyl cyclase (sGC); acts at a nitric oxide (NO)-independent regulatory site in the sGC alpha1 subunit. Inhibits platelet aggregation (IC50 = 36 nM) and phenylephrine-induced contractions of rabbit aorta (IC50 = 0.30 muM). Also reduces vascular smooth muscle growth through cAMP- and cGMP-dependent PKA and PKG pathways. Tocris Bioscience 4430
      BAY 41-2272 is a soluble guanylate cyclases (sGC) activator.; Target: guanylate cyclase; BAY 41-2272 is a recently introduced novel orally available agent that directly stimulates soluble guanylate cyclase (sGC) and sensitizes it to its physiological stimulator, nitric oxide. MedChem Express HY-12376
      BAY 41-2272 is a soluble guanylate cyclases (sGC) activator.;Target: guanylate cyclaseBAY 41-2272 is a recently introduced novel orally available agent that directly stimulates soluble guanylate cyclase (sGC) and sensitizes it to its physiological stimulator, nitric oxide. BAY 41-2272 is a promising new therapeutic agent that goes beyond current therapeutic agents. BAY 41-2272 acts as an arterial vasodilator, resulting in a reduction of MAP and pulmonary artery pressure and a decrease in SVR and renal vascular resistance. BAY 41-2272 reduces pulmonary capillary wedge pressure in the absence of a decrease in right atrial pressure. [2] MedChem Express HY-12376
      Cyclases Tocris Bioscience 4430
      Enzymes Tocris Bioscience 4430
      Guanylate Cyclase MedChem Express HY-12376
      Guanylyl Cyclase Tocris Bioscience 4430
      Others MedChem Express HY-12376
      Soluble guanylyl cyclase (sGC) activator Tocris Bioscience 4430

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 496.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 253.8±28.7 °C
Index of Refraction: 1.767
Molar Refractivity: 99.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.47
ACD/KOC (pH 5.5): 1028.22
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.84
ACD/KOC (pH 7.4): 1031.56
Polar Surface Area: 83 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 241.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.55E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.71
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.412 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.342E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -15.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4131
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7860  (months      )
   Biowin4 (Primary Survey Model) :   3.1643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4606
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5339
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.4E-007 Pa (2.55E-009 mm Hg)
  Log Koa (Koawin est  ): 18.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82 
       Octanol/air (Koa) model:  3.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2042 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.648E+004
      Log Koc:  4.937 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.457 (BCF = 28.65)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.262E+013  hours   (3.859E+012 days)
    Half-Life from Model Lake :  1.01E+015  hours   (4.21E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.39e-008       3.82         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

Click to predict properties on the Chemicalize site


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