ChemSpider 2D Image | N-[3-(5,5'-Bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl}-3-(trifluoromethyl)benzamide | C30H31F3N8O

N-[3-(5,5'-Bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl}-3-(trifluoromethyl)benzamide

  • Molecular FormulaC30H31F3N8O
  • Average mass576.615 Da
  • Monoisotopic mass576.257263 Da
  • ChemSpider ID24747369
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Benzamide, N-[3-([5,5'-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-3-(trifluoromethyl)- [ACD/Index Name]
N-[3-(5,5'-Bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl}-3-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
N-[3-(5,5'-Bipyrimidin-2-ylamino)-4-methylphenyl]-4-{[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl}-3-(trifluoromethyl)benzamide [ACD/IUPAC Name]
N-[3-(5,5'-Bipyrimidin-2-ylamino)-4-méthylphényl]-4-{[(3S)-3-(diméthylamino)-1-pyrrolidinyl]méthyl}-3-(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
(S)-N-(3-([5,5'-bipyrimidin]-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide
(S)-N-(3-(5,5'-bipyrimidin-2-ylamino)-4-methylphenyl)-4-((3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamide
[859212-16-1]
4-[[(3S)-3-(dimethylamino)-1-pyrrolidinyl]methyl]-N-[4-methyl-3-[[5-(5-pyrimidinyl)-2-pyrimidinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(5-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
887650-05-7 [RN]
More...

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

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

      P261; P262 Biosynth Q-101401
    • Bio Activity:

      Bafetinib (INNO-406; NS-187) is a potent and selective dual Bcr-Abl/Lyn inhibitor with IC50 of 5.8 nM/19 nM, does not inhibit the phosphorylation of the T315I mutant and is less potent to PDGFR and c- Kit. MedChem Express
      Bcr-Abl MedChem Express HY-12039
      Lyn-IN-1 is a potent and selective dual Bcr-Abl/Lyn inhibitor, extracted from patent WO2014169128A1. MedChem Express HY-12039
      Protein Tyrosine Kinase/RTK MedChem Express HY-12039
      Protein Tyrosine Kinase/RTK; MedChem Express HY-12039

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): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.44
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 10.50
ACD/KOC (pH 7.4): 72.44
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





Feedback Form