3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C38H44N6O7S — CID 170169497

About 3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 170169497) has the molecular formula C38H44N6O7S and a molecular weight of 728.87 g/mol. Its IUPAC name is 3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 170169497
• Molecular Formula: C38H44N6O7S
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.30
• IUPAC Name: 3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OCC(C[C@H]2CCCCO2)NCc2cnc3oc(C(C)(C)C)cc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C38H44N6O7S/c1-23-10-8-11-24(2)34(23)30-19-33(43-37(42-30)44-52(47,48)29-14-9-12-25(16-29)36(45)46)50-22-26(17-28-13-6-7-15-49-28)39-20-27-21-40-35-31(41-27)18-32(51-35)38(3,4)5/h8-12,14,16,18-19,21,26,28,39H,6-7,13,15,17,20,22H2,1-5H3,(H,45,46)(H,42,43,44)/t26?,28-/m1/s1
• InChIKey: RFKLSAAJTZHJJG-SVNIRARHSA-N
• XLogP: 6.59
• TPSA: 178.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 170169497) is 3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OCC(C[C@H]2CCCCO2)NCc2cnc3oc(C(C)(C)C)cc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is RFKLSAAJTZHJJG-SVNIRARHSA-N. The full InChI is InChI=1S/C38H44N6O7S/c1-23-10-8-11-24(2)34(23)30-19-33(43-37(42-30)44-52(47,48)29-14-9-12-25(16-29)36(45)46)50-22-26(17-28-13-6-7-15-49-28)39-20-27-21-40-35-31(41-27)18-32(51-35)38(3,4)5/h8-12,14,16,18-19,21,26,28,39H,6-7,13,15,17,20,22H2,1-5H3,(H,45,46)(H,42,43,44)/t26?,28-/m1/s1.

What are the key properties of 3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 728.87 g/mol, XLogP of 6.59, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[(6-tert-butylfuro[2,3-b]pyrazin-2-yl)methylamino]-3-[(2R)-oxan-2-yl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 170169497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).