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

• ChemBase ID: 113640
• Molecular Formular: C18H11ClFN3
• Molecular Mass: 323.7514432
• Monoisotopic Mass: 323.06255327
• SMILES: c12c(c(cn1c1ccc(cc1)F)c1ccccc1)c(ncn2)Cl
• Canonical SMILES: Fc1ccc(cc1)n1cc(c2c1ncnc2Cl)c1ccccc1
• InChI: InChI=1S/C18H11ClFN3/c19-17-16-15(12-4-2-1-3-5-12)10-23(18(16)22-11-21-17)14-8-6-13(20)7-9-14/h1-11H
• InChIKey: SQVDQPOKEWXAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030415
• PubChem SID: 162099354
• PubChem CID: 2049547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.650941
• LogD (pH = 7.4): 4.665511
• Log P: 4.6657
• Molar Refractivity: 99.9737 cm^3
• Polarizability: 35.91296 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.26

Product Information

• Purity: 95+%