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

• ChemBase ID: 115452
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: c12c(n(nc2)CCN)ncnc1N1CCOCC1
• Canonical SMILES: NCCn1ncc2c1ncnc2N1CCOCC1
• InChI: InChI=1S/C11H16N6O/c12-1-2-17-11-9(7-15-17)10(13-8-14-11)16-3-5-18-6-4-16/h7-8H,1-6,12H2
• InChIKey: GVSWYHWDRJZNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986542
• PubChem SID: 162101315
• PubChem CID: 33677352

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.3462443
• LogD (pH = 7.4): -2.6594522
• Log P: -0.44904742
• Molar Refractivity: 79.6724 cm^3
• Polarizability: 25.80714 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.68447

Product Information

• Purity: 95+%