7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 313175
• Molecular Formular: C23H30N8O
• Molecular Mass: 434.5373
• Monoisotopic Mass: 434.25425762
• SMILES: c1c(ccc(n1)Nc1ncc2c(n1)n(c(c2)C(=O)N(C)C)C1CCCC1)N1CCNCC1
• Canonical SMILES: CN(C(=O)c1cc2c(n1C1CCCC1)nc(nc2)Nc1ccc(cn1)N1CCNCC1)C
• InChI: InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)
• InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrrolo[2,3-d]pyrimidine-6-carboxamide
• Synonyms: LEE011-2

Database IDs

• CAS Number: 1211441-98-3

CALCULATED PROPERTIES

• Acid pKa: 11.592478
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2093124
• LogD (pH = 7.4): 0.8909584
• Log P: 2.3799434
• Molar Refractivity: 125.5934 cm^3
• Polarizability: 47.141857 Å^3
• Polar Surface Area: 91.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: CDK

Product Information

• Salt Data: Free Base