4-{4-[(5-fluoro-4-{[3-(prop-2-enamido)phenyl]amino}pyrimidin-2-yl)amino]phenoxy}-N-methylpyridine-2-carboxamide

• ChemBase ID: 313162
• Molecular Formular: C26H22FN7O3
• Molecular Mass: 499.4963832
• Monoisotopic Mass: 499.17681582
• SMILES: c1c(cc(cc1)NC(=O)C=C)Nc1c(cnc(n1)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC)F
• Canonical SMILES: C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1F)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC
• InChI: InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
• InChIKey: VVLHQJDAUIPZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(5-fluoro-4-{[3-(prop-2-enamido)phenyl]amino}pyrimidin-2-yl)amino]phenoxy}-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 4-{4-[(5-fluoro-4-{[3-(prop-2-enamido)phenyl]amino}pyrimidin-2-yl)amino]phenoxy}-N-methylpyridine-2-carboxamide
• Synonyms: CNX-774

Database IDs

• CAS Number: 1202759-32-7

CALCULATED PROPERTIES

• Acid pKa: 13.279351
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 4.0793085
• LogD (pH = 7.4): 4.0822787
• Log P: 4.0823174
• Molar Refractivity: 137.3683 cm^3
• Polarizability: 50.291534 Å^3
• Polar Surface Area: 130.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: BTK

Product Information

• Salt Data: Free Base