8-(4-methanesulfonylphenyl)-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

• ChemBase ID: 312753
• Molecular Formular: C24H26N6O2S
• Molecular Mass: 462.56724
• Monoisotopic Mass: 462.1837951
• SMILES: c1(cccc(c1)Nc1nc2n(n1)cccc2c1ccc(cc1)S(=O)(=O)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cccc(c1)Nc1nn2c(n1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C24H26N6O2S/c1-28-13-15-29(16-14-28)20-6-3-5-19(17-20)25-24-26-23-22(7-4-12-30(23)27-24)18-8-10-21(11-9-18)33(2,31)32/h3-12,17H,13-16H2,1-2H3,(H,25,27)
• InChIKey: RFZKSQIFOZZIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methanesulfonylphenyl)-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• IUPAC Traditional name: 8-(4-methanesulfonylphenyl)-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• Synonyms: CEP33779

Database IDs

• CAS Number: 1257704-57-6

CALCULATED PROPERTIES

• Acid pKa: 12.4744425
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.328578
• LogD (pH = 7.4): 3.0832324
• Log P: 3.7262163
• Molar Refractivity: 142.8024 cm^3
• Polarizability: 51.195908 Å^3
• Polar Surface Area: 82.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: JAK

Product Information

• Salt Data: Free Base