ChemSpider 2D Image | 6-chloro-9-(4-methoxy-3,5-dimethylpyridin-2-ylmethyl)-9H-purin-2-ylamine | C14H15ClN6O

6-chloro-9-(4-methoxy-3,5-dimethylpyridin-2-ylmethyl)-9H-purin-2-ylamine

  • Molecular FormulaC14H15ClN6O
  • Average mass318.762 Da
  • Monoisotopic mass318.099579 Da
  • ChemSpider ID10630347

More details:

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

[6-Chloro-9-(4-methoxy-3,5-dimethylpyridin-2-ylmethyl)-9H-purin-2-yl]amine
6-Chlor-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9H-purin-2-amin [German] [ACD/IUPAC Name]
6-chloro-9-(4-methoxy-3,5-dimethylpyridin-2-ylmethyl)-9H-purin-2-ylamine
6-Chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9H-purin-2-amine [ACD/IUPAC Name]
6-Chloro-9-[(4-méthoxy-3,5-diméthyl-2-pyridinyl)méthyl]-9H-purin-2-amine [French] [ACD/IUPAC Name]
6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
848695-25-0 [RN]
9H-Purin-2-amine, 6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]- [ACD/Index Name]
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-((4-nitrophenyl)thio)tetrahydro-2H-pyran-3,4,5-triol
[6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]purin-2-yl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

851B9FQ7Q0 [DBID]
CCRIS 4693 [DBID]
UNII:851B9FQ7Q0 [DBID]
UNII-851B9FQ7Q0 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      HSP inhibitor TargetMol T2286

    • Chemical Class:

      A member of the class of 2-aminopurines that is 2-aminopurine which is substituted by a chlorine at position 6 and by a (4-methoxy-3,5-dimethylpyridin-2-yl)methyl group at position 9. ChEBI CHEBI:90687

    • Bio Activity:

      BIIB021(CNF2024) is an orally available, fully synthetic small-molecule inhibitor of HSP90 with Ki and EC50 of 1.7 nM and 38 nM, respectively.; IC50 Value: 1.7 nM(Ki); Target: HSP; in vitro: BIIB021 binds in the ATP-binding pocket of Hsp90, interferes with Hsp90 chaperone function, and results in client protein degradation and tumor growth inhibition. MedChem Express HY-10212
      Cell Biology Tocris Bioscience 4608
      Cell Cycle/Checkpoint TargetMol T2286
      Cell Cycle/DNA Damage MedChem Express HY-10212
      Cell Cycle/DNA Damage; Metabolism/Protease; MedChem Express HY-10212
      Heat Shock Proteins Tocris Bioscience 4608
      HSP MedChem Express HY-10212
      Hsp90 Tocris Bioscience 4608
      HSP90 TargetMol T2286
      Selective Hsp90 inhibitor Tocris Bioscience 4608
      Selective, Hsp90 competitive inhibitor (Ki = 1.7 nM). Displays no significant activity at a range of ATP-binding kinases or Na+K+ ATPase. Induces degradation of HER-2 in vitro (EC50 = 38 nM in MCF-7 c ells). Inhibits growth and promotes cell death in a variety of human tumor cells. Orally bioavailable. Tocris Bioscience 4608
      Selective, Hsp90 competitive inhibitor (Ki = 1.7 nM). Displays no significant activity at a range of ATP-binding kinases or Na+K+ ATPase. Induces degradation of HER-2 in vitro (EC50 = 38 nM in MCF-7 cells). Inhibits growth and promotes cell death in a variety of human tumor cells. Orally bioavailable. Tocris Bioscience 4608
      Signal Transduction Tocris Bioscience 4608

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

Density: 1.5±0.1 g/cm3
Boiling Point: 588.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 309.7±32.9 °C
Index of Refraction: 1.711
Molar Refractivity: 82.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 7.61
ACD/KOC (pH 5.5): 98.92
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 30.70
ACD/KOC (pH 7.4): 399.21
Polar Surface Area: 92 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 212.1±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-008 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):  183.7
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.267E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -10.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2663
   Biowin2 (Non-Linear Model)     :   0.0247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1819
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0462
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 12.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  0.325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8575 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4337
      Log Koc:  3.637 

 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 = 0.846 (BCF = 7.017)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.531E+008  hours   (2.305E+007 days)
    Half-Life from Model Lake : 6.034E+009  hours   (2.514E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000908        1.61         1000       
   Water     23.2            4.32e+003    1000       
   Soil      76.7            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 2.99e+003 hr

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