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

• ChemBase ID: 115446
• Molecular Formular: C11H16N6
• Molecular Mass: 232.28494
• Monoisotopic Mass: 232.14364454
• SMILES: c12c(n(nc2)CCN)ncnc1N1CCCC1
• Canonical SMILES: NCCn1ncc2c1ncnc2N1CCCC1
• InChI: InChI=1S/C11H16N6/c12-3-6-17-11-9(7-15-17)10(13-8-14-11)16-4-1-2-5-16/h7-8H,1-6,12H2
• InChIKey: SLJRHPHHHYZCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986537
• PubChem SID: 162100722
• PubChem CID: 33677323

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.745585
• LogD (pH = 7.4): -2.0377204
• Log P: 0.1752505
• Molar Refractivity: 78.1389 cm^3
• Polarizability: 25.097076 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.71847

Product Information

• Purity: 95+%