2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane

C22H27BrIN3O3Si — CID 58382134

About 2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane

2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane (PubChem CID 58382134) has the molecular formula C22H27BrIN3O3Si and a molecular weight of 616.37 g/mol. Its IUPAC name is 2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 58382134
• Molecular Formula: C22H27BrIN3O3Si
• Molecular Weight: 616.37 g/mol
• Exact Mass: 615.00
• IUPAC Name: 2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane
• SMILES: CC1(c2ccc(-c3c(I)c4nc(Br)cnc4n3COCC[Si](C)(C)C)cc2)OCCO1
• InChI: InChI=1S/C22H27BrIN3O3Si/c1-22(29-9-10-30-22)16-7-5-15(6-8-16)20-18(24)19-21(25-13-17(23)26-19)27(20)14-28-11-12-31(2,3)4/h5-8,13H,9-12,14H2,1-4H3
• InChIKey: GPTVESYKJGJVJV-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 58.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.37
LogP ≤ 5	6.00
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane (CID 58382134) is 2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane is CC1(c2ccc(-c3c(I)c4nc(Br)cnc4n3COCC[Si](C)(C)C)cc2)OCCO1.

What is the InChIKey of 2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is GPTVESYKJGJVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrIN3O3Si/c1-22(29-9-10-30-22)16-7-5-15(6-8-16)20-18(24)19-21(25-13-17(23)26-19)27(20)14-28-11-12-31(2,3)4/h5-8,13H,9-12,14H2,1-4H3.

What are the key properties of 2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane?

2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 616.37 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-7-iodo-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 58382134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).