3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

C36H41N7O6S — CID 170168185

About 3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 170168185) has the molecular formula C36H41N7O6S and a molecular weight of 699.83 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 170168185
• Molecular Formula: C36H41N7O6S
• Molecular Weight: 699.83 g/mol
• Exact Mass: 699.28
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OCC(CC2(C)CC2)NCc2cnc3c(n2)C(=O)N(C(C)C)C3)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C36H41N7O6S/c1-21(2)43-19-29-32(33(43)44)39-26(18-38-29)17-37-25(16-36(5)12-13-36)20-49-30-15-28(31-22(3)8-6-9-23(31)4)40-35(41-30)42-50(47,48)27-11-7-10-24(14-27)34(45)46/h6-11,14-15,18,21,25,37H,12-13,16-17,19-20H2,1-5H3,(H,45,46)(H,40,41,42)
• InChIKey: YQEWNBQTVOCAAG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 176.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.83
LogP ≤ 5	5.14
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-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 170168185) is 3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OCC(CC2(C)CC2)NCc2cnc3c(n2)C(=O)N(C(C)C)C3)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

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

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 699.83 g/mol, XLogP of 5.14, 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-dimethylphenyl)-6-[3-(1-methylcyclopropyl)-2-[(5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyrazin-3-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 170168185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).