ChemSpider 2D Image | [(3S)-3-(Dimethylamino)-1-pyrrolidinyl](4-{[5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-2-pyrimidinyl]amino}phenyl)methanone | C24H30FN7O

[(3S)-3-(Dimethylamino)-1-pyrrolidinyl](4-{[5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-2-pyrimidinyl]amino}phenyl)methanone

  • Molecular FormulaC24H30FN7O
  • Average mass451.540 Da
  • Monoisotopic mass451.249573 Da
  • ChemSpider ID17270707

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(3S)-3-(Dimethylamino)-1-pyrrolidinyl](4-{[5-fluor-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-2-pyrimidinyl]amino}phenyl)methanon [German] [ACD/IUPAC Name]
[(3S)-3-(Dimethylamino)-1-pyrrolidinyl](4-{[5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-2-pyrimidinyl]amino}phenyl)methanone [ACD/IUPAC Name]
[(3S)-3-(Diméthylamino)-1-pyrrolidinyl](4-{[5-fluoro-4-(1-isopropyl-2-méthyl-1H-imidazol-5-yl)-2-pyrimidinyl]amino}phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [(3S)-3-(dimethylamino)-1-pyrrolidinyl][4-[[5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]-2-pyrimidinyl]amino]phenyl]- [ACD/Index Name]
N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine
((S)-3-(dimethylamino)pyrrolidin-1-yl)(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)methanone
[(3S)-3-(dimethylamino)pyrrolidin-1-yl][4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]methanone
CHEMBL460102
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL460102/
I19
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 674.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 361.7±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 126.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 2.80
ACD/KOC (pH 7.4): 39.10
Polar Surface Area: 79 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 351.6±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.51E-011 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):  5.196
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.339E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -15.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4516
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2756  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6164
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8335
 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):  2.01E-009 Pa (1.51E-011 mm Hg)
  Log Koa (Koawin est  ): 18.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+003 
       Octanol/air (Koa) model:  1.11E+006 
   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 = 300.7643 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.605 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    :  2.915E+004
      Log Koc:  4.465 

 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 = 1.507 (BCF = 32.13)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.118E+014  hours   (1.299E+013 days)
    Half-Life from Model Lake : 3.402E+015  hours   (1.417E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       1e-006          0.853        1000       
   Water     7.81            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  0.159           3.89e+004    0          
     Persistence Time: 6.08e+003 hr

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