ChemSpider 2D Image | 2,2'-({9-Isopropyl-6-[(4-methoxybenzyl)amino]-9H-purin-2-yl}imino)diethanol | C20H28N6O3

2,2'-({9-Isopropyl-6-[(4-methoxybenzyl)amino]-9H-purin-2-yl}imino)diethanol

  • Molecular FormulaC20H28N6O3
  • Average mass400.475 Da
  • Monoisotopic mass400.222290 Da
  • ChemSpider ID5293583

More details:

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

199986-75-9 [RN]
2,2'-({6-[(4-methoxybenzyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}imino)diethanol
2,2'-({9-Isopropyl-6-[(4-methoxybenzyl)amino]-9H-purin-2-yl}imino)diethanol [German] [ACD/IUPAC Name]
2,2'-({9-Isopropyl-6-[(4-methoxybenzyl)amino]-9H-purin-2-yl}imino)diethanol [ACD/IUPAC Name]
2,2'-({9-Isopropyl-6-[(4-méthoxybenzyl)amino]-9H-purin-2-yl}imino)diéthanol [French] [ACD/IUPAC Name]
2-[(2-hydroxyethyl)(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)amino]ethan-1-ol
2-[(2-HYDROXYETHYL)(9-ISOPROPYL-6-{[(4-METHOXYPHENYL)METHYL]AMINO}PURIN-2-YL)AMINO]ETHANOL
Ethanol, 2,2'-[[6-[[(4-methoxyphenyl)methyl]amino]-9-(1-methylethyl)-9H-purin-2-yl]imino]bis- [ACD/Index Name]
[199986-75-9] [RN]
2(bis-(hydroxyethyl)amino)-6-(4-methoxybenzylamino)-9-isopropyl-purine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CVT-313 [DBID]
T5490K8I7S [DBID]
UNII:T5490K8I7S [DBID]
UNII-T5490K8I7S [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CDK MedChem Express HY-15339
      cdk2 inhibitor Tocris Bioscience 6174
      cdk2 inhibitor (IC50 = 0.5 muM). Exhibits >8-fold selectivity for CDK2 over CDK1 and CDK4 (IC50 values are 4.2 and 215 muM, respectively). Inhibits proliferation rat neonatal aortic smooth muscle cells and a range of tumor cells lines in vitro. Inhibits restenosis in a rat carotid artery injury model. Tocris Bioscience 6174
      Cell Cycle/DNA Damage MedChem Express HY-15339
      Cell Cycle/DNA Damage; MedChem Express HY-15339
      CVT-313(NG-26) is a potent, selective, reversible, and ATP-competitive inhibitor of CDK2 (IC50 = 0.5 uM for Cdk2/A and Cdk2/E; 4.2 uM for Cdk1/B; 215 uM for Cdk4/D1). MedChem Express
      CVT-313(NG-26) is a potent, selective, reversible, and ATP-competitive inhibitor of CDK2 (IC50 = 0.5 uM for Cdk2/A and Cdk2/E; 4.2 uM for Cdk1/B; 215 uM for Cdk4/D1).; IC50 Value: 0.5 uM(Cdk2/A and Cdk2/E); 4.2 uM(Cdk1/B); 215 uM(Cdk4/D1); Target: CDK2; CVT-313 inhibits other kinases only at much higher concentrations (IC50 > 1.25 mM for MAPK, PKA, and PKC). MedChem Express HY-15339
      CVT-313(NG-26) is a potent, selective, reversible, and ATP-competitive inhibitor of CDK2 (IC50 = 0.5 uM for Cdk2/A and Cdk2/E; 4.2 uM for Cdk1/B; 215 uM for Cdk4/D1).;IC50 Value: 0.5 uM(Cdk2/A and Cdk2/E); 4.2 uM(Cdk1/B); 215 uM(Cdk4/D1);Target: CDK2CVT-313 inhibits other kinases only at much higher concentrations (IC50 > 1.25 mM for MAPK, PKA, and PKC). CVT-313 shown to induce tumor cells growth arrest (IC50 ~1.25-20 uM) in vitro and prevent neointima formation in vivo. MedChem Express HY-15339
      Cyclin-dependent Kinase Tocris Bioscience 6174
      Enzymes Tocris Bioscience 6174
      Kinases Tocris Bioscience 6174

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.3±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 109.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 20.13
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 22.76
ACD/KOC (pH 7.4): 306.68
Polar Surface Area: 109 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 307.7±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-017  (Modified Grain method)
    Subcooled liquid VP: 8.73E-015 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):  35.78
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2655.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.754E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -15.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5672
   Biowin2 (Non-Linear Model)     :   0.0891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1862  (months      )
   Biowin4 (Primary Survey Model) :   3.2096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0707
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8581
 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):  1.16E-012 Pa (8.73E-015 mm Hg)
  Log Koa (Koawin est  ): 18.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E+006 
       Octanol/air (Koa) model:  2.97E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.6789 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.770 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.3
      Log Koc:  2.118 

 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 = 0.390 (BCF = 2.453)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.184E+014  hours   (1.327E+013 days)
    Half-Life from Model Lake : 3.473E+015  hours   (1.447E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.00393         0.959        1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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