ChemSpider 2D Image | Pamapimod | C19H20F2N4O4

Pamapimod

  • Molecular FormulaC19H20F2N4O4
  • Average mass406.383 Da
  • Monoisotopic mass406.145264 Da
  • ChemSpider ID17347490

More details:






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

449811-01-2 [RN]
6-(2,4-Difluorophenoxy)-2-[(1,5-dihydroxy-3-pentanyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one [ACD/IUPAC Name]
6-(2,4-Difluorophénoxy)-2-[(1,5-dihydroxy-3-pentanyl)amino]-8-méthylpyrido[2,3-d]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
6-(2,4-Difluorphenoxy)-2-[(1,5-dihydroxy-3-pentanyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
8796
8S2C9V11K4
Pamapimod [USAN]
Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-(2,4-difluorophenoxy)-2-[[3-hydroxy-1-(2-hydroxyethyl)propyl]amino]-8-methyl- [ACD/Index Name]
6-(2,4-difluorophenoxy)-2-((1,5-dihydroxypentan-3-yl)amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
6-(2,4-difluorophenoxy)-2-(1,5-dihydroxypentan-3-ylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R1503 [DBID]
Ro 4402257 [DBID]
R 1503 [DBID]
R-1503 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of pyridopyrimidines that is 8-methylpyrido[2,3-<ital>d</ital>]pyrimidin-7(8<element>H</element>)-one carrying additional (1,5-dihydroxypentan-3-yl)amino and 2,4-difluorophenoxy substituents at positions 2 and 6 respectively. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. ChEBI CHEBI:90685

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 643.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 343.1±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 8.98
ACD/KOC (pH 5.5): 167.02
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.08
ACD/KOC (pH 7.4): 168.85
Polar Surface Area: 108 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 280.3±3.0 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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-015  (Modified Grain method)
    Subcooled liquid VP: 2.77E-013 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):  62.73
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1609.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.291E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -14.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6401
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5599  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2108
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1628
 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):  3.69E-011 Pa (2.77E-013 mm Hg)
  Log Koa (Koawin est  ): 16.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E+004 
       Octanol/air (Koa) model:  1.84E+004 
   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 =  72.2479 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.777 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  34.89
      Log Koc:  1.543 

 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 = 0.137 (BCF = 1.37)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.246E+013  hours   (1.769E+012 days)
    Half-Life from Model Lake : 4.632E+014  hours   (1.93E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.0007          1.51         1000       
   Water     25.4            4.32e+003    1000       
   Soil      74.5            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 2.8e+003 hr




                    

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