tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate

C25H37N5O3SSi — CID 167675678

About tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate

tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167675678) has the molecular formula C25H37N5O3SSi and a molecular weight of 515.76 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
• PubChem CID: 167675678
• Molecular Formula: C25H37N5O3SSi
• Molecular Weight: 515.76 g/mol
• Exact Mass: 515.24
• IUPAC Name: tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
• SMILES: CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nncs3)cnc3c2ccn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C25H37N5O3SSi/c1-25(2,3)33-21(31)13-17-11-18(12-17)28-22-19-7-8-30(16-32-9-10-35(4,5)6)23(19)26-14-20(22)24-29-27-15-34-24/h7-8,14-15,17-18H,9-13,16H2,1-6H3,(H,26,28)
• InChIKey: UTVHYCGBFXZASE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.76
LogP ≤ 5	5.79
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 tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?

The IUPAC name of tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (CID 167675678) is tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?

The canonical SMILES for tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nncs3)cnc3c2ccn3COCC[Si](C)(C)C)C1.

What is the InChIKey of tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?

The InChIKey is UTVHYCGBFXZASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3SSi/c1-25(2,3)33-21(31)13-17-11-18(12-17)28-22-19-7-8-30(16-32-9-10-35(4,5)6)23(19)26-14-20(22)24-29-27-15-34-24/h7-8,14-15,17-18H,9-13,16H2,1-6H3,(H,26,28).

What are the key properties of tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate?

tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 515.76 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[5-(1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167675678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).