tert-butyl 4-({4-[(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)carbamoyl]phenyl}methyl)piperazine-1-carboxylate

• ChemBase ID: 162480
• Molecular Formular: C33H37N7O3
• Molecular Mass: 579.69198
• Monoisotopic Mass: 579.29578808
• SMILES: C1CN(CCN1Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)OC(C)(C)C
• InChI: InChI=1S/C33H37N7O3/c1-23-7-12-27(20-29(23)38-31-35-15-13-28(37-31)26-6-5-14-34-21-26)36-30(41)25-10-8-24(9-11-25)22-39-16-18-40(19-17-39)32(42)43-33(2,3)4/h5-15,20-21H,16-19,22H2,1-4H3,(H,36,41)(H,35,37,38)
• InChIKey: PNYCXPQYRFQURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-({4-[(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)carbamoyl]phenyl}methyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-({4-[(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)carbamoyl]phenyl}methyl)piperazine-1-carboxylate
• Synonyms: 4-[[4-[[[4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]amino]carbonyl]phenyl]methyl]-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester; N-Boc-N-Desmethyl Imatinib

Database IDs

• CAS Number: 1076199-23-9
• PubChem SID: 162256615
• PubChem CID: 46780861

CALCULATED PROPERTIES

• Acid pKa: 12.454854
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.2177315
• LogD (pH = 7.4): 5.2263026
• Log P: 5.277818
• Molar Refractivity: 168.6297 cm^3
• Polarizability: 64.81014 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 115-120°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B646350

Imatinib derivative.