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

C37H43N7O5S — CID 170168812

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

3-[[4-[2-[(6-tert-butyl-5H-pyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(1-methylcyclopropyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 170168812) has the molecular formula C37H43N7O5S and a molecular weight of 697.86 g/mol. Its IUPAC name is 3-[[4-[2-[(6-tert-butyl-5H-pyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(1-methylcyclopropyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[(6-tert-butyl-5H-pyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(1-methylcyclopropyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 170168812
• Molecular Formula: C37H43N7O5S
• Molecular Weight: 697.86 g/mol
• Exact Mass: 697.30
• IUPAC Name: 3-[[4-[2-[(6-tert-butyl-5H-pyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(1-methylcyclopropyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OCC(CC2(C)CC2)NCc2cnc3cc(C(C)(C)C)[nH]c3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C37H43N7O5S/c1-22-9-7-10-23(2)32(22)28-17-31(43-35(41-28)44-50(47,48)27-12-8-11-24(15-27)34(45)46)49-21-25(18-37(6)13-14-37)38-19-26-20-39-29-16-30(36(3,4)5)42-33(29)40-26/h7-12,15-17,20,25,38H,13-14,18-19,21H2,1-6H3,(H,40,42)(H,45,46)(H,41,43,44)
• InChIKey: GSAXYQYXAATQIM-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 172.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.86
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(6-tert-butyl-5H-pyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(1-methylcyclopropyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-[2-[(6-tert-butyl-5H-pyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(1-methylcyclopropyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 170168812) is 3-[[4-[2-[(6-tert-butyl-5H-pyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(1-methylcyclopropyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[2-[(6-tert-butyl-5H-pyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(1-methylcyclopropyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OCC(CC2(C)CC2)NCc2cnc3cc(C(C)(C)C)[nH]c3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

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

The InChIKey is GSAXYQYXAATQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O5S/c1-22-9-7-10-23(2)32(22)28-17-31(43-35(41-28)44-50(47,48)27-12-8-11-24(15-27)34(45)46)49-21-25(18-37(6)13-14-37)38-19-26-20-39-29-16-30(36(3,4)5)42-33(29)40-26/h7-12,15-17,20,25,38H,13-14,18-19,21H2,1-6H3,(H,40,42)(H,45,46)(H,41,43,44).

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

3-[[4-[2-[(6-tert-butyl-5H-pyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(1-methylcyclopropyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 697.86 g/mol, XLogP of 6.56, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[(6-tert-butyl-5H-pyrrolo[2,3-b]pyrazin-3-yl)methylamino]-3-(1-methylcyclopropyl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 170168812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).