2-{4-[3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl}ethan-1-amine

• ChemBase ID: 116446
• Molecular Formular: C16H19FN8
• Molecular Mass: 342.3740632
• Monoisotopic Mass: 342.17167087
• SMILES: n1(nnc2c1ncnc2N1CCN(CC1)CCN)c1ccc(cc1)F
• Canonical SMILES: NCCN1CCN(CC1)c1ncnc2c1nnn2c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN8/c17-12-1-3-13(4-2-12)25-16-14(21-22-25)15(19-11-20-16)24-9-7-23(6-5-18)8-10-24/h1-4,11H,5-10,18H2
• InChIKey: OBKPSVBPLGVODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[3-(4-fluorophenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl}ethanamine
• Synonyms: (2-{4-[3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl}ethyl)amine

Database IDs

• MDL Number: MFCD11986784
• PubChem SID: 162101209
• PubChem CID: 33678413

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7668605
• LogD (pH = 7.4): -0.52444345
• Log P: 1.4222075
• Molar Refractivity: 94.3077 cm^3
• Polarizability: 35.76714 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.02959

Product Information

• Purity: 95+%