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

• ChemBase ID: 174200
• Molecular Formular: C24H20ClN5O
• Molecular Mass: 429.9015
• Monoisotopic Mass: 429.13563797
• SMILES: n1ccc(nc1Nc1c(ccc(c1)NC(=O)c1ccc(cc1)CCl)C)c1cccnc1
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C24H20ClN5O/c1-16-4-9-20(28-23(31)18-7-5-17(14-25)6-8-18)13-22(16)30-24-27-12-10-21(29-24)19-3-2-11-26-15-19/h2-13,15H,14H2,1H3,(H,28,31)(H,27,29,30)
• InChIKey: WUGWDFMSJPJUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
• IUPAC Traditional name: 4-(chloromethyl)-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
• Synonyms: 4-Chloromethyl-N-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide; N-[5[[4-(Chloromethyl)benzoyl]amino]-2-methylphenyl]4-(3-pyridyl)-2-pyrimidine; N-[4-Methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-4-chloromethyl Benzamide

Database IDs

• CAS Number: 404844-11-7
• PubChem SID: 164230110
• PubChem CID: 10181075

CALCULATED PROPERTIES

• Acid pKa: 12.454894
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.1542687
• LogD (pH = 7.4): 5.176108
• Log P: 5.1763988
• Molar Refractivity: 124.2034 cm^3
• Polarizability: 47.35237 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid
• Melting Point: >270°C (dec)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M325943

Gleevec Impurity