5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

C24H37N5O4SSi — CID 167580199

About 5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 167580199) has the molecular formula C24H37N5O4SSi and a molecular weight of 519.74 g/mol. Its IUPAC name is 5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 167580199
• Molecular Formula: C24H37N5O4SSi
• Molecular Weight: 519.74 g/mol
• Exact Mass: 519.23
• IUPAC Name: 5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CCCS(=O)(=O)CC1CC(Nc2c(-c3nnc(C)o3)cnc3c2ccn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C24H37N5O4SSi/c1-6-10-34(30,31)15-18-12-19(13-18)26-22-20-7-8-29(16-32-9-11-35(3,4)5)23(20)25-14-21(22)24-28-27-17(2)33-24/h7-8,14,18-19H,6,9-13,15-16H2,1-5H3,(H,25,26)
• InChIKey: DWTQIIYRXZZYLB-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 112.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.74
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of 5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (CID 167580199) is 5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for 5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for 5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is CCCS(=O)(=O)CC1CC(Nc2c(-c3nnc(C)o3)cnc3c2ccn3COCC[Si](C)(C)C)C1.

What is the InChIKey of 5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is DWTQIIYRXZZYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O4SSi/c1-6-10-34(30,31)15-18-12-19(13-18)26-22-20-7-8-29(16-32-9-11-35(3,4)5)23(20)25-14-21(22)24-28-27-17(2)33-24/h7-8,14,18-19H,6,9-13,15-16H2,1-5H3,(H,25,26).

What are the key properties of 5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?

5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 519.74 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 167580199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).