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

• ChemBase ID: 115497
• Molecular Formular: C12H18N6S
• Molecular Mass: 278.37652
• Monoisotopic Mass: 278.13136561
• SMILES: c12c(nc(nc1N1CCCC1)SC)n(nc2)CCN
• Canonical SMILES: NCCn1ncc2c1nc(SC)nc2N1CCCC1
• InChI: InChI=1S/C12H18N6S/c1-19-12-15-10(17-5-2-3-6-17)9-8-14-18(7-4-13)11(9)16-12/h8H,2-7,13H2,1H3
• InChIKey: VKZFXTYZMOWWFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16660421
• PubChem SID: 162100839
• PubChem CID: 33677530

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8677623
• LogD (pH = 7.4): -0.69615614
• Log P: 1.4822537
• Molar Refractivity: 90.8438 cm^3
• Polarizability: 30.015095 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.24053

Product Information

• Purity: 95+%
• Salt Data: HCl