About 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 86679634) has the molecular formula C23H24ClN5O4Si
and a molecular weight of 498.02 g/mol. Its IUPAC name is 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane |
|---|
| PubChem CID | 86679634 |
|---|
| Molecular Formula | C23H24ClN5O4Si |
|---|
| Molecular Weight | 498.02 g/mol |
|---|
| Exact Mass | 497.13 |
|---|
| IUPAC Name | 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane |
|---|
| SMILES | C[Si](C)(C)CCOCn1cc(-c2cccnc2)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21 |
|---|
| InChI | InChI=1S/C23H24ClN5O4Si/c1-34(2,3)11-10-32-15-28-14-19(16-6-5-9-25-13-16)20-21(28)26-23(24)27-22(20)33-18-8-4-7-17(12-18)29(30)31/h4-9,12-14H,10-11,15H2,1-3H3 |
|---|
| InChIKey | DGEGTQTUSQVMOF-UHFFFAOYSA-N |
|---|
| XLogP | 6.16 |
|---|
| TPSA | 105.20 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 498.02 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 86679634) is 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(-c2cccnc2)c2c(Oc3cccc([N+](=O)[O-])c3)nc(Cl)nc21.
What is the InChIKey of 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is DGEGTQTUSQVMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4Si/c1-34(2,3)11-10-32-15-28-14-19(16-6-5-9-25-13-16)20-21(28)26-23(24)27-22(20)33-18-8-4-7-17(12-18)29(30)31/h4-9,12-14H,10-11,15H2,1-3H3.
What are the key properties of 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?
2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 498.02 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(3-nitrophenoxy)-5-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 86679634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).