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

C36H42N6O6S — CID 163244480

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

3-[[4-(2,6-dimethylphenyl)-6-[4,4-dimethyl-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163244480) has the molecular formula C36H42N6O6S and a molecular weight of 686.84 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[4,4-dimethyl-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[4,4-dimethyl-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 163244480
• Molecular Formula: C36H42N6O6S
• Molecular Weight: 686.84 g/mol
• Exact Mass: 686.29
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[4,4-dimethyl-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OCC(CC(C)(C)C)NCc2cnc3oc(C(C)C)cc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C36H42N6O6S/c1-21(2)30-15-29-33(48-30)38-19-26(39-29)18-37-25(17-36(5,6)7)20-47-31-16-28(32-22(3)10-8-11-23(32)4)40-35(41-31)42-49(45,46)27-13-9-12-24(14-27)34(43)44/h8-16,19,21,25,37H,17-18,20H2,1-7H3,(H,43,44)(H,40,41,42)
• InChIKey: OSNRWPPUGHSJTJ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 169.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.84
LogP ≤ 5	6.89
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-[4,4-dimethyl-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[4,4-dimethyl-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163244480) is 3-[[4-(2,6-dimethylphenyl)-6-[4,4-dimethyl-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

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

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[4,4-dimethyl-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OCC(CC(C)(C)C)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-[4,4-dimethyl-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is OSNRWPPUGHSJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O6S/c1-21(2)30-15-29-33(48-30)38-19-26(39-29)18-37-25(17-36(5,6)7)20-47-31-16-28(32-22(3)10-8-11-23(32)4)40-35(41-31)42-49(45,46)27-13-9-12-24(14-27)34(43)44/h8-16,19,21,25,37H,17-18,20H2,1-7H3,(H,43,44)(H,40,41,42).

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

3-[[4-(2,6-dimethylphenyl)-6-[4,4-dimethyl-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 686.84 g/mol, XLogP of 6.89, 13 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-[4,4-dimethyl-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163244480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).