4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine

C38H29Cl2F2N11OS — CID 157234113

About 4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine

4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine (PubChem CID 157234113) has the molecular formula C38H29Cl2F2N11OS and a molecular weight of 796.70 g/mol. Its IUPAC name is 4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine
• PubChem CID: 157234113
• Molecular Formula: C38H29Cl2F2N11OS
• Molecular Weight: 796.70 g/mol
• Exact Mass: 795.16
• IUPAC Name: 4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine
• SMILES: CS(=O)c1nccc(-n2c(-c3ccc(F)cc3)nc3nc(Cl)ccc32)n1.Fc1ccc(-c2nc3nc(Cl)ccc3n2-c2ccnc(NC3CCCC3)n2)cc1
• InChI: InChI=1S/C21H18ClFN6.C17H11ClFN5OS/c22-17-10-9-16-19(26-17)28-20(13-5-7-14(23)8-6-13)29(16)18-11-12-24-21(27-18)25-15-3-1-2-4-15;1-26(25)17-20-9-8-14(22-17)24-12-6-7-13(18)21-15(12)23-16(24)10-2-4-11(19)5-3-10/h5-12,15H,1-4H2,(H,24,25,27);2-9H,1H3
• InChIKey: AULBIAFVRUYRQW-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 142.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.70
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine?

The IUPAC name of 4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine (CID 157234113) is 4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine.

What is the SMILES notation for 4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine?

The canonical SMILES for 4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine is CS(=O)c1nccc(-n2c(-c3ccc(F)cc3)nc3nc(Cl)ccc32)n1.Fc1ccc(-c2nc3nc(Cl)ccc3n2-c2ccnc(NC3CCCC3)n2)cc1.

What is the InChIKey of 4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine?

The InChIKey is AULBIAFVRUYRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6.C17H11ClFN5OS/c22-17-10-9-16-19(26-17)28-20(13-5-7-14(23)8-6-13)29(16)18-11-12-24-21(27-18)25-15-3-1-2-4-15;1-26(25)17-20-9-8-14(22-17)24-12-6-7-13(18)21-15(12)23-16(24)10-2-4-11(19)5-3-10/h5-12,15H,1-4H2,(H,24,25,27);2-9H,1H3.

What are the key properties of 4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine?

4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine has a molecular weight of 796.70 g/mol, XLogP of 8.43, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-1-yl]-N-cyclopentylpyrimidin-2-amine;5-chloro-2-(4-fluorophenyl)-1-(2-methylsulfinylpyrimidin-4-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 157234113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).