N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

• ChemBase ID: 173682
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: c1(c(cc2c(c1)c(ncn2)Nc1cc(c(cc1)C)C#C)OCCOC)OCCOC
• Canonical SMILES: COCCOc1cc2c(ncnc2cc1OCCOC)Nc1ccc(c(c1)C#C)C
• InChI: InChI=1S/C23H25N3O4/c1-5-17-12-18(7-6-16(17)2)26-23-19-13-21(29-10-8-27-3)22(30-11-9-28-4)14-20(19)24-15-25-23/h1,6-7,12-15H,8-11H2,2-4H3,(H,24,25,26)
• InChIKey: PENVNSXCNXIPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
• IUPAC Traditional name: N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
• Synonyms: N-[(3-Ethynyl-4-methyl)phenyl]-6,7-bis(2-methoxyethoxy)-4-quinazolinamine Hydrochloride; OSI-597; 4-Methyl Erlotinib Hydrochloride

Database IDs

• PubChem SID: 164229592
• PubChem CID: 71750333

CALCULATED PROPERTIES

• Acid pKa: 16.53895
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.6646113
• LogD (pH = 7.4): 3.7137442
• Log P: 3.7144089
• Molar Refractivity: 112.8271 cm^3
• Polarizability: 44.898968 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M304630

Erlotinib (E625000) derivative as internal standard for HPLC.