4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 312898
• Molecular Formular: C21H25ClN6O2
• Molecular Mass: 428.9152
• Monoisotopic Mass: 428.17275175
• SMILES: N1(CCC(CC1)(C(=O)N[C@@H](CCO)c1ccc(cc1)Cl)N)c1c2c(ncn1)[nH]cc2
• Canonical SMILES: OCC[C@@H](c1ccc(cc1)Cl)NC(=O)C1(N)CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1
• InChIKey: JDUBGYFRJFOXQC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxamide
• Synonyms: AZD5363

Database IDs

• CAS Number: 1143532-39-1

CALCULATED PROPERTIES

• Acid pKa: 12.945636
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.805967
• LogD (pH = 7.4): 0.1457335
• Log P: 1.3106452
• Molar Refractivity: 116.9739 cm^3
• Polarizability: 44.8894 Å^3
• Polar Surface Area: 120.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Akt

Product Information

• Salt Data: Free Base