(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

• ChemBase ID: 795854
• Molecular Formular: C24H25ClFN5O3
• Molecular Mass: 485.9384032
• Monoisotopic Mass: 485.16299559
• SMILES: CN(C)C/C=C/C(=O)Nc1c(O[C@H]2CCOC2)cc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
• Canonical SMILES: CN(C/C=C/C(=O)Nc1cc2c(ncnc2cc1O[C@@H]1COCC1)Nc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
• InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-oxolan-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
• IUPAC Traditional name: afatinib
• Synonyms: Afatinib

Database IDs

• CAS Number: 850140-72-6

CALCULATED PROPERTIES

• Acid pKa: 12.487393
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6314944
• LogD (pH = 7.4): 2.3384943
• Log P: 3.7583613
• Molar Refractivity: 131.3804 cm^3
• Polarizability: 49.885 Å^3
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%