(4Z)-N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1,4-dihydroquinazolin-4-imine

• ChemBase ID: 6367
• Molecular Formular: C22H24BrFN4O2
• Molecular Mass: 475.3539632
• Monoisotopic Mass: 474.10666625
• SMILES: C1CN(C)CCC1COc1cc2c(cc1OC)/c(=N/c1ccc(Br)cc1F)/nc[nH]2
• Canonical SMILES: COc1cc2c(cc1OCC1CCN(CC1)C)[nH]cn/c/2=N\c1ccc(cc1F)Br
• InChI: InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
• InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1,4-dihydroquinazolin-4-imine
• IUPAC Traditional name: (4Z)-N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1H-quinazolin-4-imine
• Synonyms: 4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE

Database IDs

• PubChem SID: 162103394
• PubChem CID: 3081361

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.80756
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6147532
• LogD (pH = 7.4): 2.1510468
• Log P: 3.7855854
• Molar Refractivity: 122.4463 cm^3
• Polarizability: 44.77198 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.85
• LOG S: -5.26
• Solubility (Water): 2.61e-03 g/l

DETAILS

DrugBank - DB08764

Drug information: experimental