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

• ChemBase ID: 115493
• Molecular Formular: C12H18N6OS
• Molecular Mass: 294.37592
• Monoisotopic Mass: 294.12628023
• SMILES: c12c(nc(nc1N1CCOCC1)SC)n(nc2)CCN
• Canonical SMILES: NCCn1ncc2c1nc(SC)nc2N1CCOCC1
• InChI: InChI=1S/C12H18N6OS/c1-20-12-15-10(17-4-6-19-7-5-17)9-8-14-18(3-2-13)11(9)16-12/h8H,2-7,13H2,1H3
• InChIKey: VSQJLUBGBXJIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652896
• PubChem SID: 162101444
• PubChem CID: 33677512

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.468076
• LogD (pH = 7.4): -1.3197896
• Log P: 0.85795575
• Molar Refractivity: 92.3773 cm^3
• Polarizability: 30.72307 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.72547

Product Information

• Purity: 95+%