N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazol-6-yl]pyrimidin-2-amine; methanesulfonic acid

• ChemBase ID: 312977
• Molecular Formular: C28H36F2N8O3S
• Molecular Mass: 602.6990464
• Monoisotopic Mass: 602.25991449
• SMILES: c1(ccc(nc1)Nc1nc(c(cn1)F)c1cc(c2c(c1)n(c(n2)C)C(C)C)F)CN1CCN(CC1)CC.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CCN1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F
• InChI: InChI=1S/C27H32F2N8.CH4O3S/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26;1-5(2,3)4/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34);1H3,(H,2,3,4)
• InChIKey: NCJPFQPEVDHJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazol-6-yl]pyrimidin-2-amine; methanesulfonic acid
• IUPAC Traditional name: N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-(7-fluoro-3-isopropyl-2-methyl-1,3-benzodiazol-5-yl)pyrimidin-2-amine; methanesulfonic acid
• Synonyms: LY2835219

Database IDs

• CAS Number: 1231930-82-7

CALCULATED PROPERTIES

• Acid pKa: 10.275968
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5823679
• LogD (pH = 7.4): 3.3955462
• Log P: 4.3006735
• Molar Refractivity: 141.2648 cm^3
• Polarizability: 55.36955 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: CDK

Product Information

• Salt Data: Mesylate