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

C26H39N5O3SSi — CID 167534999

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

tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (PubChem CID 167534999) has the molecular formula C26H39N5O3SSi and a molecular weight of 529.78 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(5-methyl-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-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
• PubChem CID: 167534999
• Molecular Formula: C26H39N5O3SSi
• Molecular Weight: 529.78 g/mol
• Exact Mass: 529.25
• IUPAC Name: tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
• SMILES: Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(CC(=O)OC(C)(C)C)C2)s1
• InChI: InChI=1S/C26H39N5O3SSi/c1-17-29-30-25(35-17)21-15-27-24-20(8-9-31(24)16-33-10-11-36(5,6)7)23(21)28-19-12-18(13-19)14-22(32)34-26(2,3)4/h8-9,15,18-19H,10-14,16H2,1-7H3,(H,27,28)
• InChIKey: NKUWJWKMNPOTKC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.78
LogP ≤ 5	6.10
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-(5-methyl-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-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate (CID 167534999) is tert-butyl 2-[3-[[5-(5-methyl-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-(5-methyl-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-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(CC(=O)OC(C)(C)C)C2)s1.

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

The InChIKey is NKUWJWKMNPOTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3SSi/c1-17-29-30-25(35-17)21-15-27-24-20(8-9-31(24)16-33-10-11-36(5,6)7)23(21)28-19-12-18(13-19)14-22(32)34-26(2,3)4/h8-9,15,18-19H,10-14,16H2,1-7H3,(H,27,28).

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

tert-butyl 2-[3-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate has a molecular weight of 529.78 g/mol, XLogP of 6.10, 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-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate is sourced from PubChem (CID 167534999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).