2-{4-[4-(4-fluorophenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethan-1-amine

• ChemBase ID: 115450
• Molecular Formular: C17H20FN7
• Molecular Mass: 341.3860032
• Monoisotopic Mass: 341.1764219
• SMILES: c12c(n(nc2)CCN)ncnc1N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: NCCn1ncc2c1ncnc2N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN7/c18-13-1-3-14(4-2-13)23-7-9-24(10-8-23)16-15-11-22-25(6-5-19)17(15)21-12-20-16/h1-4,11-12H,5-10,19H2
• InChIKey: VMOCHUGLCVCGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986540
• PubChem SID: 162101467
• PubChem CID: 33677343

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2576168
• LogD (pH = 7.4): -0.56112254
• Log P: 1.6503948
• Molar Refractivity: 107.3629 cm^3
• Polarizability: 35.49947 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.08153

Product Information

• Purity: 95+%