2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C48H62N8O4S2Si — CID 158955325

About 2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 158955325) has the molecular formula C48H62N8O4S2Si and a molecular weight of 907.30 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
• PubChem CID: 158955325
• Molecular Formula: C48H62N8O4S2Si
• Molecular Weight: 907.30 g/mol
• Exact Mass: 906.41
• IUPAC Name: 2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
• SMILES: CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCS(=O)CC4)c3)nc12.CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cccc(N4CCSCC4)c3)nc12
• InChI: InChI=1S/C27H38N4O2SSi.C21H24N4O2S/c1-27(2,3)25(32)22-18-31(19-33-12-15-35(4,5)6)26-24(22)29-23(17-28-26)20-8-7-9-21(16-20)30-10-13-34-14-11-30;1-21(2,3)19(26)16-12-22-20-18(16)24-17(13-23-20)14-5-4-6-15(11-14)25-7-9-28(27)10-8-25/h7-9,16-18H,10-15,19H2,1-6H3;4-6,11-13H,7-10H2,1-3H3,(H,22,23)
• InChIKey: JLXVOEKWYAPTBR-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 139.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.30
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

The IUPAC name of 2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 158955325) is 2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

What is the SMILES notation for 2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

The canonical SMILES for 2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CCS(=O)CC4)c3)nc12.CC(C)(C)C(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cccc(N4CCSCC4)c3)nc12.

What is the InChIKey of 2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

The InChIKey is JLXVOEKWYAPTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2SSi.C21H24N4O2S/c1-27(2,3)25(32)22-18-31(19-33-12-15-35(4,5)6)26-24(22)29-23(17-28-26)20-8-7-9-21(16-20)30-10-13-34-14-11-30;1-21(2,3)19(26)16-12-22-20-18(16)24-17(13-23-20)14-5-4-6-15(11-14)25-7-9-28(27)10-8-25/h7-9,16-18H,10-15,19H2,1-6H3;4-6,11-13H,7-10H2,1-3H3,(H,22,23).

What are the key properties of 2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?

2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 907.30 g/mol, XLogP of 9.61, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[2-[3-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one;2,2-dimethyl-1-[2-(3-thiomorpholin-4-ylphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 158955325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).