3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C34H38BrClN6O5S — CID 176655792

About 3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 176655792) has the molecular formula C34H38BrClN6O5S and a molecular weight of 758.14 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 176655792
• Molecular Formula: C34H38BrClN6O5S
• Molecular Weight: 758.14 g/mol
• Exact Mass: 756.15
• IUPAC Name: 3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2cn3cccc(Br)c3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C34H37BrN6O5S.ClH/c1-21-9-6-10-22(2)30(21)28-16-29(39-33(38-28)40-47(44,45)26-12-7-11-23(15-26)32(42)43)46-20-24(17-34(3,4)5)36-18-25-19-41-14-8-13-27(35)31(41)37-25;/h6-16,19,24,36H,17-18,20H2,1-5H3,(H,42,43)(H,38,39,40);1H/t24-;/m1./s1
• InChIKey: GZENRWUBPWJFDD-GJFSDDNBSA-N
• XLogP: 7.06
• TPSA: 147.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.14
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 176655792) is 3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2cn3cccc(Br)c3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

What is the InChIKey of 3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is GZENRWUBPWJFDD-GJFSDDNBSA-N. The full InChI is InChI=1S/C34H37BrN6O5S.ClH/c1-21-9-6-10-22(2)30(21)28-16-29(39-33(38-28)40-47(44,45)26-12-7-11-23(15-26)32(42)43)46-20-24(17-34(3,4)5)36-18-25-19-41-14-8-13-27(35)31(41)37-25;/h6-16,19,24,36H,17-18,20H2,1-5H3,(H,42,43)(H,38,39,40);1H/t24-;/m1./s1.

What are the key properties of 3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 758.14 g/mol, XLogP of 7.06, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-2-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 176655792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).