N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}propanamide

• ChemBase ID: 313156
• Molecular Formular: C25H29ClN6O3
• Molecular Mass: 496.98916
• Monoisotopic Mass: 496.1989665
• SMILES: n1c(nc(c(c1)Cl)Oc1cc(ccc1)NC(=O)CC)Nc1c(cc(cc1)N1CCN(CC1)C)OC
• Canonical SMILES: CCC(=O)Nc1cccc(c1)Oc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCN(CC1)C
• InChI: InChI=1S/C25H29ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h5-9,14-16H,4,10-13H2,1-3H3,(H,28,33)(H,27,29,30)
• InChIKey: SDGJBAUIGHSMRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}propanamide
• IUPAC Traditional name: N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}propanamide
• Synonyms: WZ4003

Database IDs

• CAS Number: 1214265-58-3

CALCULATED PROPERTIES

• Acid pKa: 12.943988
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2854877
• LogD (pH = 7.4): 4.025397
• Log P: 4.602975
• Molar Refractivity: 138.9454 cm^3
• Polarizability: 51.913475 Å^3
• Polar Surface Area: 91.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: AMPK

Product Information

• Salt Data: Free Base