1-(2-aminoethyl)-5-[(3-fluorophenyl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 115473
• Molecular Formular: C14H14FN5O
• Molecular Mass: 287.2922632
• Monoisotopic Mass: 287.11823831
• SMILES: c12c(ncn(c1=O)Cc1cc(F)ccc1)n(nc2)CCN
• Canonical SMILES: NCCn1ncc2c1ncn(c2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C14H14FN5O/c15-11-3-1-2-10(6-11)8-19-9-17-13-12(14(19)21)7-18-20(13)5-4-16/h1-3,6-7,9H,4-5,8,16H2
• InChIKey: COZRTPUSROLJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-5-[(3-fluorophenyl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 1-(2-aminoethyl)-5-[(3-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 1-(2-aminoethyl)-5-(3-fluorobenzyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD11986561
• PubChem SID: 162100081
• PubChem CID: 33677441

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4641805
• LogD (pH = 7.4): -1.6358391
• Log P: 0.53576016
• Molar Refractivity: 88.7316 cm^3
• Polarizability: 28.082026 Å^3
• Polar Surface Area: 76.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.17053

Product Information

• Purity: 95+%