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

• ChemBase ID: 115453
• Molecular Formular: C15H19N9
• Molecular Mass: 325.37166
• Monoisotopic Mass: 325.17634165
• SMILES: c12c(n(nc2)CCN)ncnc1N1CCN(c2ncccn2)CC1
• Canonical SMILES: NCCn1ncc2c1ncnc2N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H19N9/c16-2-5-24-14-12(10-21-24)13(19-11-20-14)22-6-8-23(9-7-22)15-17-3-1-4-18-15/h1,3-4,10-11H,2,5-9,16H2
• InChIKey: JESPXYHKADCSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986543
• PubChem SID: 162100803
• PubChem CID: 33677356

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -3.6466875
• LogD (pH = 7.4): -1.9485672
• Log P: 0.26296848
• Molar Refractivity: 103.7568 cm^3
• Polarizability: 34.056152 Å^3
• Polar Surface Area: 101.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.08047

Product Information

• Purity: 95+%