4-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoic acid

• ChemBase ID: 190334
• Molecular Formular: C18H13N5O2
• Molecular Mass: 331.32812
• Monoisotopic Mass: 331.10692468
• SMILES: n1(c2c(c(ncn2)Nc2ccc(C(=O)O)cc2)cn1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Nc1ncnc2c1cnn2c1ccccc1
• InChI: InChI=1S/C18H13N5O2/c24-18(25)12-6-8-13(9-7-12)22-16-15-10-21-23(17(15)20-11-19-16)14-4-2-1-3-5-14/h1-11H,(H,24,25)(H,19,20,22)
• InChIKey: DLLDRJMTLFUYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoic acid
• IUPAC Traditional name: 4-({1-phenylpyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoic acid

Database IDs

• PubChem SID: 164246244
• PubChem CID: 845966

CALCULATED PROPERTIES

• Acid pKa: 4.551233
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.000536
• LogD (pH = 7.4): 0.5110735
• Log P: 2.096009
• Molar Refractivity: 93.4202 cm^3
• Polarizability: 35.511433 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds