tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate

C25H42N6O4Si — CID 67386251

About tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate

tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate (PubChem CID 67386251) has the molecular formula C25H42N6O4Si and a molecular weight of 518.74 g/mol. Its IUPAC name is tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate
• PubChem CID: 67386251
• Molecular Formula: C25H42N6O4Si
• Molecular Weight: 518.74 g/mol
• Exact Mass: 518.30
• IUPAC Name: tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate
• SMILES: CC1CCN(C(=O)OC(C)(C)C)CCC1NC(=O)Nc1cnc2c(ccn2COCC[Si](C)(C)C)n1
• InChI: InChI=1S/C25H42N6O4Si/c1-18-8-11-30(24(33)35-25(2,3)4)12-9-19(18)28-23(32)29-21-16-26-22-20(27-21)10-13-31(22)17-34-14-15-36(5,6)7/h10,13,16,18-19H,8-9,11-12,14-15,17H2,1-7H3,(H2,27,28,29,32)
• InChIKey: XFKOQJMUHVTWAT-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	4.90
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 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate?

The IUPAC name of tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate (CID 67386251) is tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)CCC1NC(=O)Nc1cnc2c(ccn2COCC[Si](C)(C)C)n1.

What is the InChIKey of tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate?

The InChIKey is XFKOQJMUHVTWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O4Si/c1-18-8-11-30(24(33)35-25(2,3)4)12-9-19(18)28-23(32)29-21-16-26-22-20(27-21)10-13-31(22)17-34-14-15-36(5,6)7/h10,13,16,18-19H,8-9,11-12,14-15,17H2,1-7H3,(H2,27,28,29,32).

What are the key properties of tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate?

tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate has a molecular weight of 518.74 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate is sourced from PubChem (CID 67386251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).