2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane

C19H28BrN3O3Si — CID 141242228

About 2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane

2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane (PubChem CID 141242228) has the molecular formula C19H28BrN3O3Si and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 141242228
• Molecular Formula: C19H28BrN3O3Si
• Molecular Weight: 454.44 g/mol
• Exact Mass: 453.11
• IUPAC Name: 2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
• SMILES: CC(C)(C)C1(c2cn(COCC[Si](C)(C)C)c3ncc(Br)nc23)OC=CO1
• InChI: InChI=1S/C19H28BrN3O3Si/c1-18(2,3)19(25-7-8-26-19)14-12-23(13-24-9-10-27(4,5)6)17-16(14)22-15(20)11-21-17/h7-8,11-12H,9-10,13H2,1-6H3
• InChIKey: NJBOTNLYCHWGFM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 58.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane (CID 141242228) is 2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane is CC(C)(C)C1(c2cn(COCC[Si](C)(C)C)c3ncc(Br)nc23)OC=CO1.

What is the InChIKey of 2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is NJBOTNLYCHWGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O3Si/c1-18(2,3)19(25-7-8-26-19)14-12-23(13-24-9-10-27(4,5)6)17-16(14)22-15(20)11-21-17/h7-8,11-12H,9-10,13H2,1-6H3.

What are the key properties of 2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane?

2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 454.44 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-7-(2-tert-butyl-1,3-dioxol-2-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 141242228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).