Molecular Identity
Imatinib
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID: 5291
Imatinib is a benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N3-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and an apoptosis inducer. It is a member of benzamides, a member of pyridines, an aromatic amine, a member of pyrimidines and a N-methylpiperazine. It is functionally related to a benzamide.
2D Structure
Properties
C29H31N7O
Molecular Formula
493.60
Molecular Weight
g/mol
493.2590
Exact Mass
Da
3.5
XLogP
Drug-like (Lipinski: < 5)
86.3
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
7
H-Bond Acceptors
706
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Imatinib152459-95-5N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamideGlamoxBKJ8M8G5HINSC-743414NSC-7598544-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamideN-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamideDTXSID3037125CHEBI:45783Benzamide, 4-((4-methyl)-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidideImatinibum4-((4-Methyl-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide
Data from PubChem (NCBI)
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Drug Network
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