Found 1 result

Search term: Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | PF-670462 FREE BASE | C19H20FN5

PF-670462 FREE BASE

  • Molecular FormulaC19H20FN5
  • Average mass337.394 Da
  • Monoisotopic mass337.170288 Da
  • ChemSpider ID9856316

More details:

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

2-Pyrimidinamine, 4-[1-cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]- [ACD/Index Name]
4-[1-Cyclohexyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-2-pyrimidinamine [ACD/IUPAC Name]
4-[1-Cyclohexyl-4-(4-fluorophényl)-1H-imidazol-5-yl]-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-[1-Cyclohexyl-4-(4-fluorphenyl)-1H-imidazol-5-yl]-2-pyrimidinamin [German] [ACD/IUPAC Name]
950980-98-0 [RN]
PF-670462 FREE BASE
[4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]pyrimidin-2-yl]amine
0CK
104007-11-6 [RN]
1794885-93-0 [RN]
More...

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

I4PNN9897I [DBID]
UNII:I4PNN9897I [DBID]
UNII-I4PNN9897I [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of imidazoles that is 1<element>H</element>-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, <ital>p</ital>-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the <greek>delta</greek>- and <greek>epsilon</greek>-isoforms of casein kinase 1 (CK1<greek>delta</greek> and CK1<greek>epsilon</greek>). ChEBI CHEBI:87283
      A member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). ChEBI CHEBI:87283

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

Density: 1.4±0.1 g/cm3
Boiling Point: 590.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.8±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 455.64
ACD/KOC (pH 5.5): 2771.49
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.74
ACD/KOC (pH 7.4): 2814.65
Polar Surface Area: 70 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 248.9±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  1.078
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.631 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 :   6.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.448E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -7.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4568
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9117  (months      )
   Biowin4 (Primary Survey Model) :   3.2660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2633
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6704
 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):  2.55E-007 Pa (1.91E-009 mm Hg)
  Log Koa (Koawin est  ): 12.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  0.272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9941 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 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    :  2.595E+004
      Log Koc:  4.414 

 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 = 2.758 (BCF = 572.6)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+006  hours   (6.58E+004 days)
    Half-Life from Model Lake : 1.723E+007  hours   (7.178E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0901          5.13         1000       
   Water     10.7            1.44e+003    1000       
   Soil      78.9            2.88e+003    1000       
   Sediment  10.3            1.3e+004     0          
     Persistence Time: 2.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement