N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine

• ChemBase ID: 312836
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: c1c(cccc1Nc1ncnc2c1cc1c(c2)OCCOCCOCCO1)C#C
• Canonical SMILES: C#Cc1cccc(c1)Nc1ncnc2c1cc1OCCOCCOCCOc1c2
• InChI: InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)
• InChIKey: QQLKULDARVNMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine
• IUPAC Traditional name: N-(3-ethynylphenyl)-7H,8H,10H,11H,13H,14H-1,4,7,10-tetraoxacyclododeca[2,3-g]quinazolin-4-amine
• Synonyms: BPI-2009H; Icotinib

Database IDs

• CAS Number: 610798-31-7

CALCULATED PROPERTIES

• Acid pKa: 16.143808
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9801056
• LogD (pH = 7.4): 3.028804
• Log P: 3.0294626
• Molar Refractivity: 105.8169 cm^3
• Polarizability: 42.40598 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: EGFR

Product Information

• Salt Data: Free Base