2-chloro-4-({7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)phenol

• ChemBase ID: 165575
• Molecular Formular: C22H25ClN4O4
• Molecular Mass: 444.9113
• Monoisotopic Mass: 444.15643298
• SMILES: c1c(c(cc2c1c(ncn2)Nc1cc(c(cc1)O)Cl)OC)OCCCN1CCOCC1
• Canonical SMILES: COc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H25ClN4O4/c1-29-20-13-18-16(12-21(20)31-8-2-5-27-6-9-30-10-7-27)22(25-14-24-18)26-15-3-4-19(28)17(23)11-15/h3-4,11-14,28H,2,5-10H2,1H3,(H,24,25,26)
• InChIKey: IQWXTDMHBQBADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)phenol
• IUPAC Traditional name: 2-chloro-4-({7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)phenol
• Synonyms: 2-Chloro-4-[[7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]amino]phenol; 4-Defluoro-4-hydroxy Gefitinib

Database IDs

• CAS Number: 847949-50-2
• PubChem SID: 162259708
• PubChem CID: 11190016

CALCULATED PROPERTIES

• Acid pKa: 8.801047
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.9023175
• LogD (pH = 7.4): 3.1807055
• Log P: 3.2113886
• Molar Refractivity: 119.2713 cm^3
• Polarizability: 46.846977 Å^3
• Polar Surface Area: 88.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D229015

A metabolite of Gefitinib (G304000).