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

• ChemBase ID: 171532
• Molecular Formular: C29H31N7O
• Molecular Mass: 493.60274
• Monoisotopic Mass: 493.25900865
• SMILES: C1CN(CCN1Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)C)Nc1nc(ccn1)c1cccnc1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)C)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C29H31N7O/c1-21-18-25(9-10-26(21)33-29-31-13-11-27(34-29)24-4-3-12-30-19-24)32-28(37)23-7-5-22(6-8-23)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)
• InChIKey: XAHUGGOJOZBPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(^2H₃)methylpiperazin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(3-methyl-4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(^2H₃)methylpiperazin-1-yl]methyl}benzamide
• Synonyms: 4-[(4-Methyl-1-piperazinyl)methyl]-N-[5-methyl-4-[(4-pyridinyl)-2-pyrimidinylamino]phenyl]benzamide-d3; Imatinib Para-diaminomethylbenzene Impurity-d3

Database IDs

• PubChem SID: 164227442
• PubChem CID: 71749455

CALCULATED PROPERTIES

• Acid pKa: 12.571978
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6563741
• LogD (pH = 7.4): 3.4514892
• Log P: 4.377673
• Molar Refractivity: 148.9293 cm^3
• Polarizability: 57.10263 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I267997

Labelled Imatinib impurity.