N-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 269067
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: n1(c2c(cn1)c(ncn2)NC)c1ccccc1
• Canonical SMILES: CNc1ncnc2c1cnn2c1ccccc1
• InChI: InChI=1S/C12H11N5/c1-13-11-10-7-16-17(12(10)15-8-14-11)9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14,15)
• InChIKey: ZRRSRZDWRAGYSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD11204655
• PubChem SID: 164324977
• PubChem CID: 220757

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68158793
• LogD (pH = 7.4): 1.5492259
• Log P: 1.5891296
• Molar Refractivity: 67.8716 cm^3
• Polarizability: 25.448067 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.292

Product Information

• Purity: 95%