5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid

C36H41N7O6S — CID 176655745

About 5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid

5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 176655745) has the molecular formula C36H41N7O6S and a molecular weight of 699.83 g/mol. Its IUPAC name is 5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid
• PubChem CID: 176655745
• Molecular Formula: C36H41N7O6S
• Molecular Weight: 699.83 g/mol
• Exact Mass: 699.28
• IUPAC Name: 5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2cnc3oc(C4CC4)cc3n2)nc(NS(=O)(=O)N=C2C=CC=C(C(=O)O)C2)n1
• InChI: InChI=1S/C36H41N7O6S/c1-21-8-6-9-22(2)32(21)28-16-31(41-35(40-28)43-50(46,47)42-25-11-7-10-24(14-25)34(44)45)48-20-26(17-36(3,4)5)37-18-27-19-38-33-29(39-27)15-30(49-33)23-12-13-23/h6-11,15-16,19,23,26,37H,12-14,17-18,20H2,1-5H3,(H,44,45)(H,40,41,43)/t26-/m1/s1
• InChIKey: PZNOKEMYXUFRRF-AREMUKBSSA-N
• XLogP: 6.22
• TPSA: 181.79 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	699.83
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid?

The IUPAC name of 5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid (CID 176655745) is 5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid.

What is the SMILES notation for 5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid?

The canonical SMILES for 5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NCc2cnc3oc(C4CC4)cc3n2)nc(NS(=O)(=O)N=C2C=CC=C(C(=O)O)C2)n1.

What is the InChIKey of 5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid?

The InChIKey is PZNOKEMYXUFRRF-AREMUKBSSA-N. The full InChI is InChI=1S/C36H41N7O6S/c1-21-8-6-9-22(2)32(21)28-16-31(41-35(40-28)43-50(46,47)42-25-11-7-10-24(14-25)34(44)45)48-20-26(17-36(3,4)5)37-18-27-19-38-33-29(39-27)15-30(49-33)23-12-13-23/h6-11,15-16,19,23,26,37H,12-14,17-18,20H2,1-5H3,(H,44,45)(H,40,41,43)/t26-/m1/s1.

What are the key properties of 5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid?

5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 699.83 g/mol, XLogP of 6.22, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2R)-2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoylimino]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 176655745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).