tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate

C25H41N5O4Si — CID 160650367

About tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate (PubChem CID 160650367) has the molecular formula C25H41N5O4Si and a molecular weight of 503.72 g/mol. Its IUPAC name is tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate
• PubChem CID: 160650367
• Molecular Formula: C25H41N5O4Si
• Molecular Weight: 503.72 g/mol
• Exact Mass: 503.29
• IUPAC Name: tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate
• SMILES: CCCC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(N3CC(N(C)C(=O)OC(C)(C)C)C3)nc12
• InChI: InChI=1S/C25H41N5O4Si/c1-9-10-20(31)19-16-30(17-33-11-12-35(6,7)8)23-22(19)27-21(13-26-23)29-14-18(15-29)28(5)24(32)34-25(2,3)4/h13,16,18H,9-12,14-15,17H2,1-8H3
• InChIKey: RKIKMXWJQAHUCA-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.72
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate (CID 160650367) is tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate is CCCC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(N3CC(N(C)C(=O)OC(C)(C)C)C3)nc12.

What is the InChIKey of tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate?

The InChIKey is RKIKMXWJQAHUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O4Si/c1-9-10-20(31)19-16-30(17-33-11-12-35(6,7)8)23-22(19)27-21(13-26-23)29-14-18(15-29)28(5)24(32)34-25(2,3)4/h13,16,18H,9-12,14-15,17H2,1-8H3.

What are the key properties of tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate?

tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate has a molecular weight of 503.72 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[7-butanoyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]azetidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 160650367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).