7-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-4-thiol

• ChemBase ID: 113612
• Molecular Formular: C18H12FN3S
• Molecular Mass: 321.3713832
• Monoisotopic Mass: 321.07359662
• SMILES: c12c(c(cn1c1ccc(cc1)F)c1ccccc1)c(ncn2)S
• Canonical SMILES: Fc1ccc(cc1)n1cc(c2c1ncnc2S)c1ccccc1
• InChI: InChI=1S/C18H12FN3S/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
• InChIKey: USSFJBLITXZJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-4-thiol
• IUPAC Traditional name: 7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine-4-thiol
• Synonyms: 7-(4-Fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD04440724
• PubChem SID: 162099057
• PubChem CID: 2049442

CALCULATED PROPERTIES

• Acid pKa: 7.839027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.559768
• LogD (pH = 7.4): 4.4315314
• Log P: 4.5619
• Molar Refractivity: 102.4309 cm^3
• Polarizability: 37.065575 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.157

Product Information

• Purity: 95+%