N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-3-{[4-(2H3)methylpiperazin-1-yl]methyl}benzamide

• ChemBase ID: 171530
• Molecular Formular: C29H31N7O
• Molecular Mass: 493.60274
• Monoisotopic Mass: 493.25900865
• SMILES: c1ccc(cc1CN1CCN(CC1)C)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cccc(c1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C29H31N7O/c1-21-8-9-25(18-27(21)34-29-31-12-10-26(33-29)24-7-4-11-30-19-24)32-28(37)23-6-3-5-22(17-23)20-36-15-13-35(2)14-16-36/h3-12,17-19H,13-16,20H2,1-2H3,(H,32,37)(H,31,33,34)
• InChIKey: HIPOQAXTOUMJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-3-{[4-(^2H₃)methylpiperazin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-3-{[4-(^2H₃)methylpiperazin-1-yl]methyl}benzamide
• Synonyms: 3-[(4-Methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[(4-pyridinyl)-2-pyrimidinylamino]phenyl]benzamide-d3; Imatinib Meta-methyl-piperazine Impurity-d3

Database IDs

• CAS Number: 1246819-35-9
• PubChem SID: 164227440
• PubChem CID: 71749454

CALCULATED PROPERTIES

• Acid pKa: 12.4339695
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8070636
• LogD (pH = 7.4): 3.60041
• Log P: 4.377673
• Molar Refractivity: 148.9293 cm^3
• Polarizability: 57.103188 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I267992

Labelled Imatinib impurity.