5-chloro-N2-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N4-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine

• ChemBase ID: 312895
• Molecular Formular: C26H34ClN6O2P
• Molecular Mass: 529.013921
• Monoisotopic Mass: 528.21693867
• SMILES: c1(nc(c(cn1)Cl)Nc1c(cccc1)P(=O)(C)C)Nc1c(cc(cc1)N1CCC(CC1)N(C)C)OC
• Canonical SMILES: COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC(CC1)N(C)C
• InChI: InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
• InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N2-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N4-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-chloro-N2-{4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl}-N4-[2-(dimethylphosphoryl)phenyl]pyrimidine-2,4-diamine
• Synonyms: AP26113

Database IDs

• CAS Number: 1197958-12-5

CALCULATED PROPERTIES

• Acid pKa: 12.787392
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.1464904
• LogD (pH = 7.4): 1.4899457
• Log P: 3.8577
• Molar Refractivity: 148.7213 cm^3
• Polarizability: 56.184635 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: ALK

Product Information

• Salt Data: Free Base