N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C27H19ClF2N6O2S — CID 118249279

About N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118249279) has the molecular formula C27H19ClF2N6O2S and a molecular weight of 565.01 g/mol. Its IUPAC name is N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 118249279
• Molecular Formula: C27H19ClF2N6O2S
• Molecular Weight: 565.01 g/mol
• Exact Mass: 564.09
• IUPAC Name: N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: Cc1c(-c2ccnc(Nc3ccnc(-c4ccccc4)n3)c2)cnc(Cl)c1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C27H19ClF2N6O2S/c1-16-20(15-33-26(28)25(16)36-39(37,38)22-8-7-19(29)14-21(22)30)18-9-11-31-24(13-18)34-23-10-12-32-27(35-23)17-5-3-2-4-6-17/h2-15,36H,1H3,(H,31,32,34,35)
• InChIKey: XQHUJGFZLNBKMN-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.01
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118249279) is N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1c(-c2ccnc(Nc3ccnc(-c4ccccc4)n3)c2)cnc(Cl)c1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is XQHUJGFZLNBKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF2N6O2S/c1-16-20(15-33-26(28)25(16)36-39(37,38)22-8-7-19(29)14-21(22)30)18-9-11-31-24(13-18)34-23-10-12-32-27(35-23)17-5-3-2-4-6-17/h2-15,36H,1H3,(H,31,32,34,35).

What are the key properties of N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 565.01 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118249279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).