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

• ChemBase ID: 115449
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: c12c(n(nc2)CCN)ncnc1N1CCN(CC1)c1ccccc1
• Canonical SMILES: NCCn1ncc2c1ncnc2N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H21N7/c18-6-7-24-17-15(12-21-24)16(19-13-20-17)23-10-8-22(9-11-23)14-4-2-1-3-5-14/h1-5,12-13H,6-11,18H2
• InChIKey: VIZFUPILPNZDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986539
• PubChem SID: 162100321
• PubChem CID: 33677338

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4015949
• LogD (pH = 7.4): -0.70384264
• Log P: 1.5076928
• Molar Refractivity: 107.1465 cm^3
• Polarizability: 35.831017 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.07147

Product Information

• Purity: 95+%