2-[6-(methylsulfanyl)-4-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethan-1-amine

• ChemBase ID: 115498
• Molecular Formular: C13H20N6S
• Molecular Mass: 292.4031
• Monoisotopic Mass: 292.14701567
• SMILES: c12c(nc(nc1N1CCCCC1)SC)n(nc2)CCN
• Canonical SMILES: NCCn1ncc2c1nc(SC)nc2N1CCCCC1
• InChI: InChI=1S/C13H20N6S/c1-20-13-16-11(18-6-3-2-4-7-18)10-9-15-19(8-5-14)12(10)17-13/h9H,2-8,14H2,1H3
• InChIKey: YNWFRLFWTYWGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(methylsulfanyl)-4-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[6-(methylsulfanyl)-4-(piperidin-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanamine
• Synonyms: {2-[6-(methylthio)-4-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}amine

Database IDs

• MDL Number: MFCD11986580
• PubChem SID: 162100736
• PubChem CID: 33677535

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4232017
• LogD (pH = 7.4): -0.25158772
• Log P: 1.9268223
• Molar Refractivity: 95.4448 cm^3
• Polarizability: 31.855232 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.68253

Product Information

• Purity: 95+%