tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate

C24H40N6O4Si — CID 67385442

About tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate

tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate (PubChem CID 67385442) has the molecular formula C24H40N6O4Si and a molecular weight of 504.71 g/mol. Its IUPAC name is tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate
• PubChem CID: 67385442
• Molecular Formula: C24H40N6O4Si
• Molecular Weight: 504.71 g/mol
• Exact Mass: 504.29
• IUPAC Name: tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC(NC(=O)Nc2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1
• InChI: InChI=1S/C24H40N6O4Si/c1-24(2,3)34-23(32)29-11-8-7-9-18(16-29)26-22(31)28-20-15-25-21-19(27-20)10-12-30(21)17-33-13-14-35(4,5)6/h10,12,15,18H,7-9,11,13-14,16-17H2,1-6H3,(H2,26,27,28,31)
• InChIKey: DPYYAOCZDKFGEC-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate (CID 67385442) is tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(NC(=O)Nc2cnc3c(ccn3COCC[Si](C)(C)C)n2)C1.

What is the InChIKey of tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate?

The InChIKey is DPYYAOCZDKFGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O4Si/c1-24(2,3)34-23(32)29-11-8-7-9-18(16-29)26-22(31)28-20-15-25-21-19(27-20)10-12-30(21)17-33-13-14-35(4,5)6/h10,12,15,18H,7-9,11,13-14,16-17H2,1-6H3,(H2,26,27,28,31).

What are the key properties of tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate?

tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate has a molecular weight of 504.71 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate is sourced from PubChem (CID 67385442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).