2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carbaldehyde

C34H38N8O4Si — CID 145208984

About 2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carbaldehyde

2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carbaldehyde (PubChem CID 145208984) has the molecular formula C34H38N8O4Si and a molecular weight of 650.82 g/mol. Its IUPAC name is 2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carbaldehyde
• PubChem CID: 145208984
• Molecular Formula: C34H38N8O4Si
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.28
• IUPAC Name: 2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carbaldehyde
• SMILES: COc1ncc(-c2cn(COCC[Si](C)(C)C)c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)cc1C=O
• InChI: InChI=1S/C34H38N8O4Si/c1-22-12-13-41-29(22)34(44)42(26-10-8-7-9-11-26)31(39-41)23(2)38-30-28-27(24-16-25(19-43)33(45-3)35-17-24)18-40(32(28)37-20-36-30)21-46-14-15-47(4,5)6/h7-13,16-20,23H,14-15,21H2,1-6H3,(H,36,37,38)/t23-/m0/s1
• InChIKey: UXSYFDPVMYCSON-QHCPKHFHSA-N
• XLogP: 5.91
• TPSA: 130.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carbaldehyde?

The IUPAC name of 2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carbaldehyde (CID 145208984) is 2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carbaldehyde.

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

The canonical SMILES for 2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carbaldehyde is COc1ncc(-c2cn(COCC[Si](C)(C)C)c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)cc1C=O.

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

The InChIKey is UXSYFDPVMYCSON-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H38N8O4Si/c1-22-12-13-41-29(22)34(44)42(26-10-8-7-9-11-26)31(39-41)23(2)38-30-28-27(24-16-25(19-43)33(45-3)35-17-24)18-40(32(28)37-20-36-30)21-46-14-15-47(4,5)6/h7-13,16-20,23H,14-15,21H2,1-6H3,(H,36,37,38)/t23-/m0/s1.

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

2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carbaldehyde has a molecular weight of 650.82 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 145208984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).