3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C37H41ClN6O6S — CID 176655674

About 3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 176655674) has the molecular formula C37H41ClN6O6S and a molecular weight of 733.29 g/mol. Its IUPAC name is 3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 176655674
• Molecular Formula: C37H41ClN6O6S
• Molecular Weight: 733.29 g/mol
• Exact Mass: 732.25
• IUPAC Name: 3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OCC(NCc2cnc3oc(C4CC4)cc3n2)C2(C(C)C)CC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C37H40N6O6S.ClH/c1-21(2)37(13-14-37)31(38-18-26-19-39-34-29(40-26)16-30(49-34)24-11-12-24)20-48-32-17-28(33-22(3)7-5-8-23(33)4)41-36(42-32)43-50(46,47)27-10-6-9-25(15-27)35(44)45;/h5-10,15-17,19,21,24,31,38H,11-14,18,20H2,1-4H3,(H,44,45)(H,41,42,43);1H
• InChIKey: GQYIWNHLKHMZSO-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 169.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.29
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 176655674) is 3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OCC(NCc2cnc3oc(C4CC4)cc3n2)C2(C(C)C)CC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

What is the InChIKey of 3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is GQYIWNHLKHMZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O6S.ClH/c1-21(2)37(13-14-37)31(38-18-26-19-39-34-29(40-26)16-30(49-34)24-11-12-24)20-48-32-17-28(33-22(3)7-5-8-23(33)4)41-36(42-32)43-50(46,47)27-10-6-9-25(15-27)35(44)45;/h5-10,15-17,19,21,24,31,38H,11-14,18,20H2,1-4H3,(H,44,45)(H,41,42,43);1H.

What are the key properties of 3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 733.29 g/mol, XLogP of 7.07, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[(6-cyclopropylfuro[2,3-b]pyrazin-2-yl)methylamino]-2-(1-propan-2-ylcyclopropyl)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 176655674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).