1-{4-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]piperazin-1-yl}-3-methanesulfonylpropan-1-one

• ChemBase ID: 312729
• Molecular Formular: C20H25ClN4O3S
• Molecular Mass: 436.9555
• Monoisotopic Mass: 436.13358936
• SMILES: c1(cc(c(nc1)c1cc(ncc1Cl)N1CCN(CC1)C(=O)CCS(=O)(=O)C)C)C
• Canonical SMILES: Cc1cnc(c(c1)C)c1cc(ncc1Cl)N1CCN(CC1)C(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C20H25ClN4O3S/c1-14-10-15(2)20(23-12-14)16-11-18(22-13-17(16)21)24-5-7-25(8-6-24)19(26)4-9-29(3,27)28/h10-13H,4-9H2,1-3H3
• InChIKey: BBVNTTZIOTWDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]piperazin-1-yl}-3-methanesulfonylpropan-1-one
• IUPAC Traditional name: 1-{4-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]piperazin-1-yl}-3-methanesulfonylpropan-1-one
• Synonyms: PF-5274857

Database IDs

• CAS Number: 1373615-35-0

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.714508
• LogD (pH = 7.4): 1.7672217
• Log P: 1.7679386
• Molar Refractivity: 115.0493 cm^3
• Polarizability: 45.437157 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Smoothened

Product Information

• Salt Data: Free Base