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

C35H39N7O6S — CID 169233468

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

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[(2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazin-6-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 169233468) has the molecular formula C35H39N7O6S and a molecular weight of 685.81 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[(2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazin-6-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[(2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazin-6-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 169233468
• Molecular Formula: C35H39N7O6S
• Molecular Weight: 685.81 g/mol
• Exact Mass: 685.27
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[(2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazin-6-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC2(C)CC2)NCc2cnc3nc(C(C)C)oc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C35H39N7O6S/c1-20(2)31-41-30-32(48-31)38-25(18-37-30)17-36-24(16-35(5)12-13-35)19-47-28-15-27(29-21(3)8-6-9-22(29)4)39-34(40-28)42-49(45,46)26-11-7-10-23(14-26)33(43)44/h6-11,14-15,18,20,24,36H,12-13,16-17,19H2,1-5H3,(H,43,44)(H,39,40,42)/t24-/m1/s1
• InChIKey: AVZYPHZEMLJYMZ-XMMPIXPASA-N
• XLogP: 6.04
• TPSA: 182.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.81
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[(2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazin-6-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 169233468) is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[(2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazin-6-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

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

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[(2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazin-6-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OC[C@@H](CC2(C)CC2)NCc2cnc3nc(C(C)C)oc3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

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

The InChIKey is AVZYPHZEMLJYMZ-XMMPIXPASA-N. The full InChI is InChI=1S/C35H39N7O6S/c1-20(2)31-41-30-32(48-31)38-25(18-37-30)17-36-24(16-35(5)12-13-35)19-47-28-15-27(29-21(3)8-6-9-22(29)4)39-34(40-28)42-49(45,46)26-11-7-10-23(14-26)33(43)44/h6-11,14-15,18,20,24,36H,12-13,16-17,19H2,1-5H3,(H,43,44)(H,39,40,42)/t24-/m1/s1.

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

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[(2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazin-6-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 685.81 g/mol, XLogP of 6.04, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[(2-propan-2-yl-[1,3]oxazolo[4,5-b]pyrazin-6-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 169233468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).