N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine

• ChemBase ID: 312991
• Molecular Formular: C24H25ClN6O
• Molecular Mass: 448.9479
• Monoisotopic Mass: 448.17783713
• SMILES: c12c(cccc1)c(c[nH]2)c1c(cnc(n1)Nc1c(cc(cc1)N1CCC(CC1)N)OC)Cl
• Canonical SMILES: COc1cc(ccc1Nc1ncc(c(n1)c1c[nH]c2c1cccc2)Cl)N1CCC(CC1)N
• InChI: InChI=1S/C24H25ClN6O/c1-32-22-12-16(31-10-8-15(26)9-11-31)6-7-21(22)29-24-28-14-19(25)23(30-24)18-13-27-20-5-3-2-4-17(18)20/h2-7,12-15,27H,8-11,26H2,1H3,(H,28,29,30)
• InChIKey: GCYIGMXOIWJGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
• Synonyms: AZD3463

Database IDs

• CAS Number: 1356962-20-3

CALCULATED PROPERTIES

• Acid pKa: 13.227397
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0154
• LogD (pH = 7.4): 1.5801941
• Log P: 4.06588
• Molar Refractivity: 128.0836 cm^3
• Polarizability: 51.00581 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: ALK

Product Information

• Salt Data: Free Base