3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C34H39ClN4O5S — CID 169005858

About 3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 169005858) has the molecular formula C34H39ClN4O5S and a molecular weight of 651.23 g/mol. Its IUPAC name is 3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 169005858
• Molecular Formula: C34H39ClN4O5S
• Molecular Weight: 651.23 g/mol
• Exact Mass: 650.23
• IUPAC Name: 3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OCC2c3ccc(C(C)(C)C)cc3CNC2C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C34H38N4O5S.ClH/c1-20-9-7-10-21(2)31(20)29-17-30(37-33(36-29)38-44(41,42)26-12-8-11-23(16-26)32(39)40)43-19-28-22(3)35-18-24-15-25(34(4,5)6)13-14-27(24)28;/h7-17,22,28,35H,18-19H2,1-6H3,(H,39,40)(H,36,37,38);1H
• InChIKey: CWSQOFOZDZZDFK-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.23
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 169005858) is 3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OCC2c3ccc(C(C)(C)C)cc3CNC2C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

What is the InChIKey of 3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is CWSQOFOZDZZDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5S.ClH/c1-20-9-7-10-21(2)31(20)29-17-30(37-33(36-29)38-44(41,42)26-12-8-11-23(16-26)32(39)40)43-19-28-22(3)35-18-24-15-25(34(4,5)6)13-14-27(24)28;/h7-17,22,28,35H,18-19H2,1-6H3,(H,39,40)(H,36,37,38);1H.

What are the key properties of 3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 651.23 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169005858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).