5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C37H44N8O5SSi — CID 131736215

About 5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 131736215) has the molecular formula C37H44N8O5SSi and a molecular weight of 740.96 g/mol. Its IUPAC name is 5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 131736215
• Molecular Formula: C37H44N8O5SSi
• Molecular Weight: 740.96 g/mol
• Exact Mass: 740.29
• IUPAC Name: 5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: Cc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cccc(S(=O)(=O)N5CCOCC5)c3)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C37H44N8O5SSi/c1-26-14-15-44-33(26)37(46)45(29-11-7-6-8-12-29)35(41-44)27(2)40-34-32-31(23-42(36(32)39-24-38-34)25-50-20-21-52(3,4)5)28-10-9-13-30(22-28)51(47,48)43-16-18-49-19-17-43/h6-15,22-24,27H,16-21,25H2,1-5H3,(H,38,39,40)/t27-/m0/s1
• InChIKey: PGVYRCUICPNIHW-MHZLTWQESA-N
• XLogP: 5.71
• TPSA: 137.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.96
LogP ≤ 5	5.71
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 5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 131736215) is 5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cccc(S(=O)(=O)N5CCOCC5)c3)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is PGVYRCUICPNIHW-MHZLTWQESA-N. The full InChI is InChI=1S/C37H44N8O5SSi/c1-26-14-15-44-33(26)37(46)45(29-11-7-6-8-12-29)35(41-44)27(2)40-34-32-31(23-42(36(32)39-24-38-34)25-50-20-21-52(3,4)5)28-10-9-13-30(22-28)51(47,48)43-16-18-49-19-17-43/h6-15,22-24,27H,16-21,25H2,1-5H3,(H,38,39,40)/t27-/m0/s1.

What are the key properties of 5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 740.96 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[(1S)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 131736215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).