(2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-[(propan-2-yl)amino]propan-1-one

• ChemBase ID: 312748
• Molecular Formular: C24H32ClN5O2
• Molecular Mass: 457.99618
• Monoisotopic Mass: 457.22445297
• SMILES: C1CN(CCN1C(=O)[C@@H](c1ccc(cc1)Cl)CNC(C)C)c1c2c(ncn1)[C@@H](C[C@H]2C)O
• Canonical SMILES: CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1[C@H](C)C[C@H]2O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1
• InChIKey: GRZXWCHAXNAUHY-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-[(propan-2-yl)amino]propan-1-one
• IUPAC Traditional name: (2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(isopropylamino)propan-1-one
• Synonyms: GDC-0068

Database IDs

• CAS Number: 1001264-89-6

CALCULATED PROPERTIES

• Acid pKa: 13.683991
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.29266006
• LogD (pH = 7.4): 0.8605988
• Log P: 2.9234867
• Molar Refractivity: 127.7593 cm^3
• Polarizability: 48.737274 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Akt

Product Information

• Salt Data: Free Base