3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C42H51N7O6S — CID 170167362

About 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 170167362) has the molecular formula C42H51N7O6S and a molecular weight of 781.98 g/mol. Its IUPAC name is 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 170167362
• Molecular Formula: C42H51N7O6S
• Molecular Weight: 781.98 g/mol
• Exact Mass: 781.36
• IUPAC Name: 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: COCCc1c(C(C)(C)C)n(C)c2nc(CNC(COc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cccc(C(=O)O)c4)n3)CC34CC(C3)C4)cnc12
• InChI: InChI=1S/C42H51N7O6S/c1-25-10-8-11-26(2)35(25)33-17-34(47-40(46-33)48-56(52,53)31-13-9-12-28(16-31)39(50)51)55-24-29(21-42-18-27(19-42)20-42)43-22-30-23-44-36-32(14-15-54-7)37(41(3,4)5)49(6)38(36)45-30/h8-13,16-17,23,27,29,43H,14-15,18-22,24H2,1-7H3,(H,50,51)(H,46,47,48)
• InChIKey: IXHKMDUEPWXWIG-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 170.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.98
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 170167362) is 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is COCCc1c(C(C)(C)C)n(C)c2nc(CNC(COc3cc(-c4c(C)cccc4C)nc(NS(=O)(=O)c4cccc(C(=O)O)c4)n3)CC34CC(C3)C4)cnc12.

What is the InChIKey of 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is IXHKMDUEPWXWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N7O6S/c1-25-10-8-11-26(2)35(25)33-17-34(47-40(46-33)48-56(52,53)31-13-9-12-28(16-31)39(50)51)55-24-29(21-42-18-27(19-42)20-42)43-22-30-23-44-36-32(14-15-54-7)37(41(3,4)5)49(6)38(36)45-30/h8-13,16-17,23,27,29,43H,14-15,18-22,24H2,1-7H3,(H,50,51)(H,46,47,48).

What are the key properties of 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 781.98 g/mol, XLogP of 6.75, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-(1-bicyclo[1.1.1]pentanyl)-2-[[6-tert-butyl-7-(2-methoxyethyl)-5-methylpyrrolo[2,3-b]pyrazin-3-yl]methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 170167362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).