5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide

C28H29ClFN7O4S — CID 25160804

About 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide

5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide (PubChem CID 25160804) has the molecular formula C28H29ClFN7O4S and a molecular weight of 614.10 g/mol. Its IUPAC name is 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide
• PubChem CID: 25160804
• Molecular Formula: C28H29ClFN7O4S
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.17
• IUPAC Name: 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide
• SMILES: CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC(C)C)cc1-c1ccnc(F)c1
• InChI: InChI=1S/C28H29ClFN7O4S/c1-16(2)41-23-14-18(17-10-11-32-25(30)12-17)19(27(38)31-3)13-22(23)35-28-33-15-20(29)26(36-28)34-21-8-6-7-9-24(21)42(39,40)37(4)5/h6-16H,1-5H3,(H,31,38)(H2,33,34,35,36)
• InChIKey: ZRNNHYXFKVBLMJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide?

The IUPAC name of 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide (CID 25160804) is 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide.

What is the SMILES notation for 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide?

The canonical SMILES for 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide is CNC(=O)c1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC(C)C)cc1-c1ccnc(F)c1.

What is the InChIKey of 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide?

The InChIKey is ZRNNHYXFKVBLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O4S/c1-16(2)41-23-14-18(17-10-11-32-25(30)12-17)19(27(38)31-3)13-22(23)35-28-33-15-20(29)26(36-28)34-21-8-6-7-9-24(21)42(39,40)37(4)5/h6-16H,1-5H3,(H,31,38)(H2,33,34,35,36).

What are the key properties of 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide?

5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide has a molecular weight of 614.10 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-2-(2-fluoro-4-pyridinyl)-N-methyl-4-propan-2-yloxybenzamide is sourced from PubChem (CID 25160804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).