3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C33H41ClN6O5S — CID 169093328

About 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 169093328) has the molecular formula C33H41ClN6O5S and a molecular weight of 669.25 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 169093328
• Molecular Formula: C33H41ClN6O5S
• Molecular Weight: 669.25 g/mol
• Exact Mass: 668.25
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: CCc1ccnc(CN[C@@H](COc2cc(-c3c(C)cccc3C)nc(NS(=O)(=O)c3cccc(C(=O)O)c3)n2)CC(C)(C)C)n1.Cl
• InChI: InChI=1S/C33H40N6O5S.ClH/c1-7-24-14-15-34-28(36-24)19-35-25(18-33(4,5)6)20-44-29-17-27(30-21(2)10-8-11-22(30)3)37-32(38-29)39-45(42,43)26-13-9-12-23(16-26)31(40)41;/h8-17,25,35H,7,18-20H2,1-6H3,(H,40,41)(H,37,38,39);1H/t25-;/m1./s1
• InChIKey: UIDPBVFPUBTDNO-VQIWEWKSSA-N
• XLogP: 6.01
• TPSA: 156.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.25
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 169093328) is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is CCc1ccnc(CN[C@@H](COc2cc(-c3c(C)cccc3C)nc(NS(=O)(=O)c3cccc(C(=O)O)c3)n2)CC(C)(C)C)n1.Cl.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is UIDPBVFPUBTDNO-VQIWEWKSSA-N. The full InChI is InChI=1S/C33H40N6O5S.ClH/c1-7-24-14-15-34-28(36-24)19-35-25(18-33(4,5)6)20-44-29-17-27(30-21(2)10-8-11-22(30)3)37-32(38-29)39-45(42,43)26-13-9-12-23(16-26)31(40)41;/h8-17,25,35H,7,18-20H2,1-6H3,(H,40,41)(H,37,38,39);1H/t25-;/m1./s1.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 669.25 g/mol, XLogP of 6.01, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169093328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).