N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide

• ChemBase ID: 5303
• Molecular Formular: C17H13BrN4O
• Molecular Mass: 369.21532
• Monoisotopic Mass: 368.02727306
• SMILES: C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(ccc1)Br
• Canonical SMILES: C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br
• InChI: InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
• InChIKey: HTUBKQUPEREOGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide
• IUPAC Traditional name: N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide
• Synonyms: PD168393; N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE

Database IDs

• CAS Number: 194423-15-9
• PubChem SID: 99444133; 160968732
• PubChem CID: 4708

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2097673
• LogD (pH = 7.4): 4.222043
• Log P: 4.222202
• Molar Refractivity: 94.7337 cm^3
• Polarizability: 35.94168 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.49
• LOG S: -4.66
• Solubility (Water): 8.07e-03 g/l

PROPERTIES

Pharmacology Properties

• Target: EGFR

Product Information

• Salt Data: Free Base

DETAILS

DrugBank - DB07662

Drug information: experimental