3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C39H41ClN6O7S — CID 176655766

About 3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 176655766) has the molecular formula C39H41ClN6O7S and a molecular weight of 773.31 g/mol. Its IUPAC name is 3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 176655766
• Molecular Formula: C39H41ClN6O7S
• Molecular Weight: 773.31 g/mol
• Exact Mass: 772.24
• IUPAC Name: 3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(=O)C23CC(C2)C3)NCc2cnc3oc(C4CCC4)cc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C39H40N6O7S.ClH/c1-22-6-3-7-23(2)35(22)30-15-34(44-38(43-30)45-53(49,50)29-11-5-10-26(12-29)37(47)48)51-21-27(13-33(46)39-16-24(17-39)18-39)40-19-28-20-41-36-31(42-28)14-32(52-36)25-8-4-9-25;/h3,5-7,10-12,14-15,20,24-25,27,40H,4,8-9,13,16-19,21H2,1-2H3,(H,47,48)(H,43,44,45);1H/t24?,27-,39?;/m1./s1
• InChIKey: CJNBOBCQTHKXPY-YBUYTRNHSA-N
• XLogP: 6.78
• TPSA: 186.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.31
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 176655766) is 3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(=O)C23CC(C2)C3)NCc2cnc3oc(C4CCC4)cc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

What is the InChIKey of 3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is CJNBOBCQTHKXPY-YBUYTRNHSA-N. The full InChI is InChI=1S/C39H40N6O7S.ClH/c1-22-6-3-7-23(2)35(22)30-15-34(44-38(43-30)45-53(49,50)29-11-5-10-26(12-29)37(47)48)51-21-27(13-33(46)39-16-24(17-39)18-39)40-19-28-20-41-36-31(42-28)14-32(52-36)25-8-4-9-25;/h3,5-7,10-12,14-15,20,24-25,27,40H,4,8-9,13,16-19,21H2,1-2H3,(H,47,48)(H,43,44,45);1H/t24?,27-,39?;/m1./s1.

What are the key properties of 3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 773.31 g/mol, XLogP of 6.78, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2R)-4-(1-bicyclo[1.1.1]pentanyl)-2-[(6-cyclobutylfuro[2,3-b]pyrazin-2-yl)methylamino]-4-oxobutoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 176655766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).