3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C36H45ClN6O6S — CID 169005891

About 3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 169005891) has the molecular formula C36H45ClN6O6S and a molecular weight of 725.31 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 169005891
• Molecular Formula: C36H45ClN6O6S
• Molecular Weight: 725.31 g/mol
• Exact Mass: 724.28
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OCC2NC(c3ncc(OC(C)C)cn3)CCC2CC(C)C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C36H44N6O6S.ClH/c1-21(2)15-25-13-14-29(34-37-18-27(19-38-34)48-22(3)4)39-31(25)20-47-32-17-30(33-23(5)9-7-10-24(33)6)40-36(41-32)42-49(45,46)28-12-8-11-26(16-28)35(43)44;/h7-12,16-19,21-22,25,29,31,39H,13-15,20H2,1-6H3,(H,43,44)(H,40,41,42);1H
• InChIKey: ZKCCIHCSXZOLGP-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 165.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.31
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 169005891) is 3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OCC2NC(c3ncc(OC(C)C)cn3)CCC2CC(C)C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is ZKCCIHCSXZOLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6S.ClH/c1-21(2)15-25-13-14-29(34-37-18-27(19-38-34)48-22(3)4)39-31(25)20-47-32-17-30(33-23(5)9-7-10-24(33)6)40-36(41-32)42-49(45,46)28-12-8-11-26(16-28)35(43)44;/h7-12,16-19,21-22,25,29,31,39H,13-15,20H2,1-6H3,(H,43,44)(H,40,41,42);1H.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 725.31 g/mol, XLogP of 6.79, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169005891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).