2-[(1S)-1-[[5-(4-fluoro-2-methoxyphenyl)-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

C34H38FN7O3Si — CID 131736249

About 2-[(1S)-1-[[5-(4-fluoro-2-methoxyphenyl)-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-(4-fluoro-2-methoxyphenyl)-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 131736249) has the molecular formula C34H38FN7O3Si and a molecular weight of 639.81 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-(4-fluoro-2-methoxyphenyl)-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-(4-fluoro-2-methoxyphenyl)-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: 131736249
• Molecular Formula: C34H38FN7O3Si
• Molecular Weight: 639.81 g/mol
• Exact Mass: 639.28
• IUPAC Name: 2-[(1S)-1-[[5-(4-fluoro-2-methoxyphenyl)-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: COc1cc(F)ccc1-c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H](C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c12
• InChI: InChI=1S/C34H38FN7O3Si/c1-22-14-15-41-30(22)34(43)42(25-10-8-7-9-11-25)32(39-41)23(2)38-31-29-27(26-13-12-24(35)18-28(26)44-3)19-40(33(29)37-20-36-31)21-45-16-17-46(4,5)6/h7-15,18-20,23H,16-17,21H2,1-6H3,(H,36,37,38)/t23-/m0/s1
• InChIKey: ULVJCFWQXHDPDQ-QHCPKHFHSA-N
• XLogP: 6.84
• TPSA: 100.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.81
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(4-fluoro-2-methoxyphenyl)-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-(4-fluoro-2-methoxyphenyl)-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 131736249) is 2-[(1S)-1-[[5-(4-fluoro-2-methoxyphenyl)-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-(4-fluoro-2-methoxyphenyl)-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-(4-fluoro-2-methoxyphenyl)-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 COc1cc(F)ccc1-c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H](C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c12.

What is the InChIKey of 2-[(1S)-1-[[5-(4-fluoro-2-methoxyphenyl)-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 ULVJCFWQXHDPDQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H38FN7O3Si/c1-22-14-15-41-30(22)34(43)42(25-10-8-7-9-11-25)32(39-41)23(2)38-31-29-27(26-13-12-24(35)18-28(26)44-3)19-40(33(29)37-20-36-31)21-45-16-17-46(4,5)6/h7-15,18-20,23H,16-17,21H2,1-6H3,(H,36,37,38)/t23-/m0/s1.

What are the key properties of 2-[(1S)-1-[[5-(4-fluoro-2-methoxyphenyl)-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-(4-fluoro-2-methoxyphenyl)-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 639.81 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[5-(4-fluoro-2-methoxyphenyl)-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 131736249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).