N-{3-[(5-fluoro-2-{[4-(2-methoxyethoxy)phenyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide

• ChemBase ID: 313147
• Molecular Formular: C22H22FN5O3
• Molecular Mass: 423.4401832
• Monoisotopic Mass: 423.17066781
• SMILES: c1(cnc(nc1Nc1cc(ccc1)NC(=O)C=C)Nc1ccc(cc1)OCCOC)F
• Canonical SMILES: COCCOc1ccc(cc1)Nc1ncc(c(n1)Nc1cccc(c1)NC(=O)C=C)F
• InChI: InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
• InChIKey: KXBDTLQSDKGAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-fluoro-2-{[4-(2-methoxyethoxy)phenyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
• IUPAC Traditional name: N-{3-[(5-fluoro-2-{[4-(2-methoxyethoxy)phenyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
• Synonyms: CC-292; AVL-292

Database IDs

• CAS Number: 1202757-89-8

CALCULATED PROPERTIES

• Acid pKa: 13.411246
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.132018
• LogD (pH = 7.4): 4.1348524
• Log P: 4.134889
• Molar Refractivity: 117.188 cm^3
• Polarizability: 43.064796 Å^3
• Polar Surface Area: 97.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: BTK

Product Information

• Salt Data: Free Base