N-[3-({2-[(4-{[1-(2-fluoroethyl)azetidin-3-yl]amino}-2-methoxyphenyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]prop-2-enamide

• ChemBase ID: 312986
• Molecular Formular: C26H27F4N7O2
• Molecular Mass: 545.5318928
• Monoisotopic Mass: 545.21623602
• SMILES: c1(cnc(nc1Nc1cccc(c1)NC(=O)C=C)Nc1c(cc(cc1)NC1CN(C1)CCF)OC)C(F)(F)F
• Canonical SMILES: FCCN1CC(C1)Nc1ccc(c(c1)OC)Nc1ncc(c(n1)Nc1cccc(c1)NC(=O)C=C)C(F)(F)F
• InChI: InChI=1S/C26H27F4N7O2/c1-3-23(38)33-16-5-4-6-17(11-16)34-24-20(26(28,29)30)13-31-25(36-24)35-21-8-7-18(12-22(21)39-2)32-19-14-37(15-19)10-9-27/h3-8,11-13,19,32H,1,9-10,14-15H2,2H3,(H,33,38)(H2,31,34,35,36)
• InChIKey: BFSRTTWIPACGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({2-[(4-{[1-(2-fluoroethyl)azetidin-3-yl]amino}-2-methoxyphenyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]prop-2-enamide
• IUPAC Traditional name: N-[3-({2-[(4-{[1-(2-fluoroethyl)azetidin-3-yl]amino}-2-methoxyphenyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]prop-2-enamide
• Synonyms: CNX-2006

Database IDs

• CAS Number: 1375465-09-0

CALCULATED PROPERTIES

• Acid pKa: 13.275962
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 3.8760805
• LogD (pH = 7.4): 4.4810376
• Log P: 4.497666
• Molar Refractivity: 142.4161 cm^3
• Polarizability: 50.974392 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: EGFR

Product Information

• Salt Data: Free Base