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

• ChemBase ID: 115501
• Molecular Formular: C13H20N6OS
• Molecular Mass: 308.4025
• Monoisotopic Mass: 308.14193029
• SMILES: c12c(nc(nc1N1CCOCC1)SCC)n(nc2)CCN
• Canonical SMILES: NCCn1ncc2c1nc(SCC)nc2N1CCOCC1
• InChI: InChI=1S/C13H20N6OS/c1-2-21-13-16-11(18-5-7-20-8-6-18)10-9-15-19(4-3-14)12(10)17-13/h9H,2-8,14H2,1H3
• InChIKey: ZDBBWXARHFUMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986582
• PubChem SID: 162101159
• PubChem CID: 33677549

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1947236
• LogD (pH = 7.4): -1.0662253
• Log P: 1.1109858
• Molar Refractivity: 97.1751 cm^3
• Polarizability: 32.560417 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.21247

Product Information

• Purity: 95+%