N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine

• ChemBase ID: 313159
• Molecular Formular: C29H40N8O3S
• Molecular Mass: 580.7447
• Monoisotopic Mass: 580.29440818
• SMILES: c1(cc(ccc1Nc1nc(ncn1)Nc1ccccc1S(=O)(=O)C(C)C)N1CCC(CC1)N1CCN(CC1)C)OC
• Canonical SMILES: COc1cc(ccc1Nc1ncnc(n1)Nc1ccccc1S(=O)(=O)C(C)C)N1CCC(CC1)N1CCN(CC1)C
• InChI: InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
• InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine
• Synonyms: ASP3026

Database IDs

• CAS Number: 1097917-15-1

CALCULATED PROPERTIES

• Acid pKa: 9.601583
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 0.65394825
• LogD (pH = 7.4): 2.2889068
• Log P: 3.4494274
• Molar Refractivity: 164.784 cm^3
• Polarizability: 62.45011 Å^3
• Polar Surface Area: 115.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: ALK

Product Information

• Salt Data: Free Base