1-{6-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 114663
• Molecular Formular: C11H14ClN5
• Molecular Mass: 251.71536
• Monoisotopic Mass: 251.09377315
• SMILES: c12c(nc(nc1N1CCCCC1)Cl)n(nc2)C
• Canonical SMILES: Clc1nc(N2CCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C11H14ClN5/c1-16-9-8(7-13-16)10(15-11(12)14-9)17-5-3-2-4-6-17/h7H,2-6H2,1H3
• InChIKey: RQOOYEYIAIZUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 1-{6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine
• Synonyms: 6-Chloro-1-methyl-4-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidine

Database IDs

• MDL Number: MFCD11518860
• PubChem SID: 162099791
• PubChem CID: 27369003

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3247447
• LogD (pH = 7.4): 2.3253458
• Log P: 2.3253534
• Molar Refractivity: 80.2887 cm^3
• Polarizability: 25.592728 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.59853

Product Information

• Purity: 95+%