8-chloro-2-phenyl-3-[(1S)-1-[(9H-purin-6-yl)amino]ethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 312904
• Molecular Formular: C22H17ClN6O
• Molecular Mass: 416.86298
• Monoisotopic Mass: 416.11523687
• SMILES: c1ccc2c(c1Cl)c(=O)n(c(c2)[C@H](C)Nc1ncnc2c1nc[nH]2)c1ccccc1
• Canonical SMILES: Clc1cccc2c1c(=O)n(c(c2)[C@@H](Nc1ncnc2c1nc[nH]2)C)c1ccccc1
• InChI: InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
• InChIKey: SJVQHLPISAIATJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-phenyl-3-[(1S)-1-[(9H-purin-6-yl)amino]ethyl]-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 8-chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]isoquinolin-1-one
• Synonyms: IPI-145 (INK1197)

Database IDs

• CAS Number: 1201438-56-3

CALCULATED PROPERTIES

• Acid pKa: 9.864327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5433056
• LogD (pH = 7.4): 3.6657197
• Log P: 3.6709151
• Molar Refractivity: 118.5279 cm^3
• Polarizability: 43.89057 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PI3K

Product Information

• Salt Data: Free Base