2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

C32H36FN5O5S — CID 170651211

About 2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 170651211) has the molecular formula C32H36FN5O5S and a molecular weight of 621.74 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 170651211
• Molecular Formula: C32H36FN5O5S
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.24
• IUPAC Name: 2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2cccc(F)n2)nc(NS(=O)(=O)c2ccccc2C(=O)O)n1
• InChI: InChI=1S/C32H36FN5O5S/c1-20-10-8-11-21(2)29(20)25-16-28(37-31(36-25)38-44(41,42)26-14-7-6-13-24(26)30(39)40)43-19-23(17-32(3,4)5)34-18-22-12-9-15-27(33)35-22/h6-16,23,34H,17-19H2,1-5H3,(H,39,40)(H,36,37,38)/t23-/m1/s1
• InChIKey: LUXIECLPBZQRQW-HSZRJFAPSA-N
• XLogP: 5.77
• TPSA: 143.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 170651211) is 2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2cccc(F)n2)nc(NS(=O)(=O)c2ccccc2C(=O)O)n1.

What is the InChIKey of 2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is LUXIECLPBZQRQW-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H36FN5O5S/c1-20-10-8-11-21(2)29(20)25-16-28(37-31(36-25)38-44(41,42)26-14-7-6-13-24(26)30(39)40)43-19-23(17-32(3,4)5)34-18-22-12-9-15-27(33)35-22/h6-16,23,34H,17-19H2,1-5H3,(H,39,40)(H,36,37,38)/t23-/m1/s1.

What are the key properties of 2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 621.74 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-fluoro-2-pyridinyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 170651211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).