tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate

C27H39BrN6O3Si — CID 123227882

About tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 123227882) has the molecular formula C27H39BrN6O3Si and a molecular weight of 603.64 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 123227882
• Molecular Formula: C27H39BrN6O3Si
• Molecular Weight: 603.64 g/mol
• Exact Mass: 602.20
• IUPAC Name: tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cc4nc(Br)cnc4n3COCC[Si](C)(C)C)nc2)CC1
• InChI: InChI=1S/C27H39BrN6O3Si/c1-27(2,3)37-26(35)33-11-9-32(10-12-33)18-20-7-8-21(29-16-20)23-15-22-25(30-17-24(28)31-22)34(23)19-36-13-14-38(4,5)6/h7-8,15-17H,9-14,18-19H2,1-6H3
• InChIKey: XGZVYTRSQJPXIJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 123227882) is tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cc4nc(Br)cnc4n3COCC[Si](C)(C)C)nc2)CC1.

What is the InChIKey of tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is XGZVYTRSQJPXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39BrN6O3Si/c1-27(2,3)37-26(35)33-11-9-32(10-12-33)18-20-7-8-21(29-16-20)23-15-22-25(30-17-24(28)31-22)34(23)19-36-13-14-38(4,5)6/h7-8,15-17H,9-14,18-19H2,1-6H3.

What are the key properties of tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 603.64 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123227882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).