2-[4-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethan-1-amine

• ChemBase ID: 115447
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: c12c(n(nc2)CCN)ncnc1N1CCCCC1
• Canonical SMILES: NCCn1ncc2c1ncnc2N1CCCCC1
• InChI: InChI=1S/C12H18N6/c13-4-7-18-12-10(8-16-18)11(14-9-15-12)17-5-2-1-3-6-17/h8-9H,1-7,13H2
• InChIKey: XOUMPNKSJPVWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(piperidin-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanamine
• Synonyms: [2-(4-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]amine

Database IDs

• MDL Number: MFCD16652895
• PubChem SID: 162100320
• PubChem CID: 33677328

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.301024
• LogD (pH = 7.4): -1.5931526
• Log P: 0.61981916
• Molar Refractivity: 82.7399 cm^3
• Polarizability: 26.937075 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.27647

Product Information

• Purity: 95+%