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

• ChemBase ID: 115451
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c12c(n(nc2)CCN)ncnc1N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: NCCn1ncc2c1ncnc2N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H23N7/c19-6-7-25-18-16(12-22-25)17(20-14-21-18)24-10-8-23(9-11-24)13-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13,19H2
• InChIKey: HRUZOHHWKOXNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986541
• PubChem SID: 162100387
• PubChem CID: 33677348

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.1394854
• LogD (pH = 7.4): -1.3907491
• Log P: 1.3410457
• Molar Refractivity: 111.2606 cm^3
• Polarizability: 38.06058 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.06253

Product Information

• Purity: 95+%