chempirical

Imatinib

C29H31N7OCAS 152459-95-5493.62 g/mol

Open in Covalent MOL file
NHONNNHNNN
AmideSecondary amineTertiary amine

Properties

Molecular formula
C29H31N7O
Molar mass
493.62 g/mol
Exact mass
493.2590 Da
Melting point
208–209 °C
logP
4.59Crippen estimate
Polar surface area
86.3 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
7

Identifiers

CAS number
152459-95-5
SMILES
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey
KTUFNOKKBVMGRW-UHFFFAOYSA-N
InChI
InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)

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Names and synonyms

6 names
  • Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-
  • 4-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide
  • CGP 57148
  • 4-(4-Methylpiperazin-1-ylmethyl)-N-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
  • Genfatinib
  • N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide

Work with Imatinib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Imatinib mesylate220127-57-187 % similar Masitinib790299-79-559 % similar N-[3-[(Aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide581076-65-555 % similar Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate917392-54-255 % similar Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate641569-97-354 % similar 6-Methyl-N-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine152460-10-150 % similar N-(2-Methyl-5-nitrophenyl)-4-(3-pyridinyl)-2-pyrimidinamine152460-09-848 % similar Mocetinostat726169-73-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook