6-{[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl}-N-(1,3-thiazol-2-yl)pyridin-2-amine

• ChemBase ID: 313170
• Molecular Formular: C20H19ClFN5OS
• Molecular Mass: 431.9141632
• Monoisotopic Mass: 431.09828715
• SMILES: c1(cccc(c1F)C(=O)N1CCN(CC1)Cc1cccc(n1)Nc1nccs1)Cl
• Canonical SMILES: O=C(c1cccc(c1F)Cl)N1CCN(CC1)Cc1cccc(n1)Nc1nccs1
• InChI: InChI=1S/C20H19ClFN5OS/c21-16-5-2-4-15(18(16)22)19(28)27-10-8-26(9-11-27)13-14-3-1-6-17(24-14)25-20-23-7-12-29-20/h1-7,12H,8-11,13H2,(H,23,24,25)
• InChIKey: YCRFPWKUUNKNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl}-N-(1,3-thiazol-2-yl)pyridin-2-amine
• IUPAC Traditional name: 6-{[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]methyl}-N-(1,3-thiazol-2-yl)pyridin-2-amine
• Synonyms: MK8745

Database IDs

• CAS Number: 885325-71-3

CALCULATED PROPERTIES

• Acid pKa: 9.970643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6431012
• LogD (pH = 7.4): 3.826731
• Log P: 3.8308032
• Molar Refractivity: 111.416 cm^3
• Polarizability: 42.004864 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Aurora Kinase

Product Information

• Salt Data: Free Base