tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate

C20H32BrN5O3Si — CID 123753260

About tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123753260) has the molecular formula C20H32BrN5O3Si and a molecular weight of 498.50 g/mol. Its IUPAC name is tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123753260
• Molecular Formula: C20H32BrN5O3Si
• Molecular Weight: 498.50 g/mol
• Exact Mass: 497.15
• IUPAC Name: tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc2ncc(C(Br)OCC[Si](C)(C)C)nc2[nH]1
• InChI: InChI=1S/C20H32BrN5O3Si/c1-20(2,3)29-19(27)26-9-7-8-14(26)16-24-17-18(25-16)23-13(12-22-17)15(21)28-10-11-30(4,5)6/h12,14-15H,7-11H2,1-6H3,(H,22,23,24,25)
• InChIKey: WPTLDVBTHBPQPV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate (CID 123753260) is tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc2ncc(C(Br)OCC[Si](C)(C)C)nc2[nH]1.

What is the InChIKey of tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is WPTLDVBTHBPQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrN5O3Si/c1-20(2,3)29-19(27)26-9-7-8-14(26)16-24-17-18(25-16)23-13(12-22-17)15(21)28-10-11-30(4,5)6/h12,14-15H,7-11H2,1-6H3,(H,22,23,24,25).

What are the key properties of tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[bromo(2-trimethylsilylethoxy)methyl]-3H-imidazo[4,5-b]pyrazin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123753260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).