tert-butyl 4-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carboxylate

• ChemBase ID: 117974
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: c1(c2c(ncn1)[nH]nc2)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cn[nH]2)OC(C)(C)C
• InChI: InChI=1S/C14H20N6O2/c1-14(2,3)22-13(21)20-6-4-19(5-7-20)12-10-8-17-18-11(10)15-9-16-12/h8-9H,4-7H2,1-3H3,(H,15,16,17,18)
• InChIKey: PODFBDRFPZOWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinecarboxylate

Database IDs

• MDL Number: MFCD09910378
• PubChem SID: 162090840
• PubChem CID: 11472214

CALCULATED PROPERTIES

• Acid pKa: 9.308855
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18808378
• LogD (pH = 7.4): 0.8986657
• Log P: 1.1900254
• Molar Refractivity: 83.1826 cm^3
• Polarizability: 31.11728 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.87853

Product Information

• Purity: 95+%