N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine trihydrochloride

• ChemBase ID: 312873
• Molecular Formular: C28H41Cl3N6O2
• Molecular Mass: 600.02314
• Monoisotopic Mass: 598.23565762
• SMILES: n1c(nc(c2cc(c(cc12)OC)OC)NC1CCN(CC1)Cc1ccccc1)N1CCN(CCC1)C.Cl.Cl.Cl
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)NC1CCN(CC1)Cc1ccccc1)N1CCCN(CC1)C.Cl.Cl.Cl
• InChI: InChI=1S/C28H38N6O2.3ClH/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21;;;/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31);3*1H
• InChIKey: FMURUEPQXKJIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine trihydrochloride
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine trihydrochloride
• Synonyms: BIX01294

Database IDs

• CAS Number: 1392399-03-9

CALCULATED PROPERTIES

• Acid pKa: 19.845472
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.8925822
• LogD (pH = 7.4): 1.0974369
• Log P: 3.6221442
• Molar Refractivity: 147.588 cm^3
• Polarizability: 56.65572 Å^3
• Polar Surface Area: 65.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Methyltransferase

Product Information

• Salt Data: HCl