3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

C38H44N6O6S — CID 170169120

About 3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 170169120) has the molecular formula C38H44N6O6S and a molecular weight of 712.87 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 170169120
• Molecular Formula: C38H44N6O6S
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.30
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OCC(CCC2(C)CCC2)NCc2cnc3oc(C(C)C)cc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C38H44N6O6S/c1-23(2)32-18-31-35(50-32)40-21-28(41-31)20-39-27(13-16-38(5)14-8-15-38)22-49-33-19-30(34-24(3)9-6-10-25(34)4)42-37(43-33)44-51(47,48)29-12-7-11-26(17-29)36(45)46/h6-7,9-12,17-19,21,23,27,39H,8,13-16,20,22H2,1-5H3,(H,45,46)(H,42,43,44)
• InChIKey: BDNFYJZWWWPIIZ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 169.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	7.43
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-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 170169120) is 3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OCC(CCC2(C)CCC2)NCc2cnc3oc(C(C)C)cc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is BDNFYJZWWWPIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O6S/c1-23(2)32-18-31-35(50-32)40-21-28(41-31)20-39-27(13-16-38(5)14-8-15-38)22-49-33-19-30(34-24(3)9-6-10-25(34)4)42-37(43-33)44-51(47,48)29-12-7-11-26(17-29)36(45)46/h6-7,9-12,17-19,21,23,27,39H,8,13-16,20,22H2,1-5H3,(H,45,46)(H,42,43,44).

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 712.87 g/mol, XLogP of 7.43, 15 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-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 170169120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).