406

N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL) BENZAMIDE


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Chemical Component Summary

NameN-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL) BENZAMIDE
SynonymsINNO-406
Identifiers4-[[(1S,3S)-3-dimethylaminopyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
FormulaC30 H31 F3 N8 O
Molecular Weight576.615
TypeNON-POLYMER
Isomeric SMILESCc1ccc(cc1Nc2nccc(n2)c3cncnc3)NC(=O)c4ccc(c(c4)C(F)(F)F)C[N@@]5CC[C@@H](C5)N(C)C
InChIInChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
InChIKeyZGBAJMQHJDFTQJ-DEOSSOPVSA-N

Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count2
Bond Count77
Aromatic Bond Count25

Drug Info: DrugBank

DrugBank IDDB11851 
NameBafetinib
Groups investigational
DescriptionBafetinib has been used in trials studying the treatment of Adult Gliosarcoma, Adult Mixed Glioma, Adult Glioblastoma, Chronic Myeloid Leukemia, and Acute Lymphocytic Leukemia, among others.
Synonyms
  • Bafétinib
  • Bafetinibum
  • Bafetinib
Categories
  • Enzyme Inhibitors
  • Protein Kinase Inhibitors
CAS number859212-16-1

Related Resource References

Resource NameReference
Pharos CHEMBL206834
PubChem 11387605
ChEMBL CHEMBL206834