N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride

• ChemBase ID: 312902
• Molecular Formular: C24H38Cl3N7
• Molecular Mass: 530.96442
• Monoisotopic Mass: 529.22542729
• SMILES: n1c(cc(c2cc(ccc12)Nc1nc(nc(c1)C)NC(CCCN(CC)CC)C)N)C.Cl.Cl.Cl
• Canonical SMILES: CCN(CCCC(Nc1nc(Nc2ccc3c(c2)c(N)cc(n3)C)cc(n1)C)C)CC.Cl.Cl.Cl
• InChI: InChI=1S/C24H35N7.3ClH/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22;;;/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30);3*1H
• InChIKey: CPUHORIUXPQCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride
• IUPAC Traditional name: N6-(2-{[5-(diethylamino)pentan-2-yl]amino}-6-methylpyrimidin-4-yl)-2-methylquinoline-4,6-diamine trihydrochloride
• Synonyms: NSC 23766

Database IDs

• CAS Number: 1177865-17-6

CALCULATED PROPERTIES

• Acid pKa: 15.571838
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.1572776
• LogD (pH = 7.4): -0.8148134
• Log P: 3.55331
• Molar Refractivity: 130.9116 cm^3
• Polarizability: 49.81117 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Rac

Product Information

• Salt Data: HCl