Bafetinib
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
Molecular Identity
Bafetinib
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID: 11387605
Bafetinib is a biaryl.
2D Structure
Properties
C30H31F3N8O
Molecular Formula
576.60
Molecular Weight
g/mol
576.2573
Exact Mass
Da
4.2
XLogP
Drug-like (Lipinski: < 5)
99.2
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
11
H-Bond Acceptors
872
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Bafetinib859212-16-1INNO-406NS-187CNS-9NVW4Z03I9BDTXSID0010065124-[[(3S)-3-DIMETHYLAMINOPYRROLIDIN-1-YL]METHYL]-N-[4-METHYL-3-[(4-PYRIMIDIN-5-YLPYRIMIDIN-2-YL)AMINO]PHENYL]-3-(TRIFLUOROMETHYL)BENZAMIDEBenzamide, N-(3-((4,5'-bipyrimidin)-2-ylamino)-4-methylphenyl)-4-(((3S)-3-(dimethylamino)-1-pyrrolidinyl)methyl)-3-(trifluoromethyl)-N-(3-((4,5'-bipyrimidin)-2-ylamino)-4-methylphenyl)-4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamidebafetinibum4-(((3S)-3-dimethylaminopyrrolidin-1-yl)methyl)-N-(4-methyl-3-((4-pyrimidin-5-ylpyrimidin-2-yl)amino)phenyl)-3-(trifluoromethyl)benzamideN-(3-(((4,5'-bipyrimidin)-2-yl)amino)-4-methylphenyl)-4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)methyl)-3-(trifluoromethyl)benzamideN-{3-[([4,5'-Bipyrimidin]-2-yl)amino]-4-methylphenyl}-4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-3-(trifluoromethyl)benzamideRefChem:116313
Data from PubChem (NCBI)
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