N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide

• ChemBase ID: 312732
• Molecular Formular: C26H25ClF3N5O3
• Molecular Mass: 547.9566096
• Monoisotopic Mass: 547.15980203
• SMILES: c12c(c(ncn1)Nc1ccc(c(c1)Cl)Oc1cccc(c1)C(F)(F)F)n(cc2)CCNC(=O)CC(O)(C)C
• Canonical SMILES: O=C(CC(O)(C)C)NCCn1ccc2c1c(ncn2)Nc1ccc(c(c1)Cl)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)
• InChIKey: ZYQXEVJIFYIBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
• IUPAC Traditional name: N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
• Synonyms: TAK-285

Database IDs

• CAS Number: 871026-44-7

CALCULATED PROPERTIES

• Acid pKa: 14.730389
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.5669837
• LogD (pH = 7.4): 4.906626
• Log P: 4.913367
• Molar Refractivity: 137.0047 cm^3
• Polarizability: 52.473732 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: EGFR, HER2

Product Information

• Salt Data: Free Base