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ChemSpider 2D Image | Bafetinib | C30H31F3N8O


  • Molecular FormulaC30H31F3N8O
  • Average mass576.615 Da
  • Monoisotopic mass576.257263 Da
  • ChemSpider ID9562515
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

859212-16-1 [RN]
bafetinib [Spanish] [INN]
bafétinib [French] [INN]
bafetinibum [Latin] [INN]
Benzamide, N-[3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)- [ACD/Index Name]
N-[3-(4,5'-Bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl}-3-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
N-[3-(4,5'-Bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl}-3-(trifluoromethyl)benzamide [ACD/IUPAC Name]
N-[3-(4,5'-Bipyrimidin-2-ylamino)-4-méthylphényl]-4-{[(3S)-3-(diméthylamino)-1-pyrrolidinyl]méthyl}-3-(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]

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

406 [DBID]
NS-187 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2121
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2121
      no pictogram Axon Medchem 2121
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2121
      Warning Axon Medchem 2121
    • Bio Activity:

      Bafetinib (INNO-406) is a potent and selective dual Bcr-Abl/Lyn inhibitor with IC50 of 5.8 nM/19 nM in cell-free assays.; IC50 value: 5.8 nM/19 nM [2]; Target: Bcr-Abl/Lyn; in vitro: Bafetinib (1-10 ?M) concentration dependently inhibits PAR2-TRPV4 coupling. MedChem Express HY-50868
      Bcr-Abl MedChem Express HY-50868
      Protein Tyrosine Kinase/RTK MedChem Express HY-50868
      Protein Tyrosine Kinase/RTK; MedChem Express HY-50868

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 151.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.56
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 11.24
ACD/KOC (pH 7.4): 76.07
Polar Surface Area: 99 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 421.3±5.0 cm3

Click to predict properties on the Chemicalize site