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

• ChemBase ID: 166477
• Molecular Formular: C52H48N12O2
• Molecular Mass: 873.01672
• Monoisotopic Mass: 872.40231884
• SMILES: C1CN(CCN1Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C52H48N12O2/c1-35-7-17-43(29-47(35)61-51-55-23-19-45(59-51)41-5-3-21-53-31-41)57-49(65)39-13-9-37(10-14-39)33-63-25-27-64(28-26-63)34-38-11-15-40(16-12-38)50(66)58-44-18-8-36(2)48(30-44)62-52-56-24-20-46(60-52)42-6-4-22-54-32-42/h3-24,29-32H,25-28,33-34H2,1-2H3,(H,57,65)(H,58,66)(H,55,59,61)(H,56,60,62)
• InChIKey: DZHKYOWYCVBDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-({4-[(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)carbamoyl]phenyl}methyl)piperazin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-({4-[(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)carbamoyl]phenyl}methyl)piperazin-1-yl]methyl}benzamide
• Synonyms: 1,4-Bis-[4-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]carbamoyl]benzylpiperazine; Des(methylpiperazinyl-N-methyl) Imatinib Dimer Impurity

Database IDs

• CAS Number: 1365802-18-1
• PubChem SID: 162260610
• PubChem CID: 71315751

CALCULATED PROPERTIES

• Acid pKa: 12.24162
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 6.2718525
• LogD (pH = 7.4): 8.071071
• Log P: 8.718057
• Molar Refractivity: 261.8204 cm^3
• Polarizability: 100.08805 Å^3
• Polar Surface Area: 166.08 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D291890

Des(methylpiperazinyl-N-methyl) Imatinib Dimer is an impurity of Imatinib (Gleevec) (G407000). Imatinib impurity E.