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

C35H46N10O2Si — CID 131736248

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

2-[(1S)-1-[[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 131736248) has the molecular formula C35H46N10O2Si and a molecular weight of 666.91 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 131736248
• Molecular Formula: C35H46N10O2Si
• Molecular Weight: 666.91 g/mol
• Exact Mass: 666.36
• IUPAC Name: 2-[(1S)-1-[[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: Cc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cnn(CCCN(C)C)c3)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C35H46N10O2Si/c1-25-14-17-44-31(25)35(46)45(28-12-9-8-10-13-28)33(40-44)26(2)39-32-30-29(27-20-38-43(21-27)16-11-15-41(3)4)22-42(34(30)37-23-36-32)24-47-18-19-48(5,6)7/h8-10,12-14,17,20-23,26H,11,15-16,18-19,24H2,1-7H3,(H,36,37,39)/t26-/m0/s1
• InChIKey: RCSBGQDMNMAVBE-SANMLTNESA-N
• XLogP: 5.84
• TPSA: 112.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.91
LogP ≤ 5	5.84
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-[(1S)-1-[[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[(1S)-1-[[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 131736248) is 2-[(1S)-1-[[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

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

The canonical SMILES for 2-[(1S)-1-[[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cnn(CCCN(C)C)c3)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12.

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

The InChIKey is RCSBGQDMNMAVBE-SANMLTNESA-N. The full InChI is InChI=1S/C35H46N10O2Si/c1-25-14-17-44-31(25)35(46)45(28-12-9-8-10-13-28)33(40-44)26(2)39-32-30-29(27-20-38-43(21-27)16-11-15-41(3)4)22-42(34(30)37-23-36-32)24-47-18-19-48(5,6)7/h8-10,12-14,17,20-23,26H,11,15-16,18-19,24H2,1-7H3,(H,36,37,39)/t26-/m0/s1.

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

2-[(1S)-1-[[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 666.91 g/mol, XLogP of 5.84, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[5-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 131736248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).