About N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide
N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide (PubChem CID 164539092) has the molecular formula C27H31N5O4Si
and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide.
Molecular Properties
| Compound Name | N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide |
|---|
| PubChem CID | 164539092 |
|---|
| Molecular Formula | C27H31N5O4Si |
|---|
| Molecular Weight | 517.66 g/mol |
|---|
| Exact Mass | 517.21 |
|---|
| IUPAC Name | N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide |
|---|
| SMILES | Cc1ncnc2c1cc(-c1ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc1)n2COCC[Si](C)(C)C |
|---|
| InChI | InChI=1S/C27H31N5O4Si/c1-19-24-16-25(31(27(24)29-17-28-19)18-36-13-14-37(2,3)4)21-7-9-22(10-8-21)30-26(33)15-20-5-11-23(12-6-20)32(34)35/h5-12,16-17H,13-15,18H2,1-4H3,(H,30,33) |
|---|
| InChIKey | YCXRKOPCIDEEQE-UHFFFAOYSA-N |
|---|
| XLogP | 5.81 |
|---|
| TPSA | 112.18 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 517.66 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide 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 N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide (CID 164539092) is N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide is Cc1ncnc2c1cc(-c1ccc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc1)n2COCC[Si](C)(C)C.
What is the InChIKey of N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide?
The InChIKey is YCXRKOPCIDEEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4Si/c1-19-24-16-25(31(27(24)29-17-28-19)18-36-13-14-37(2,3)4)21-7-9-22(10-8-21)30-26(33)15-20-5-11-23(12-6-20)32(34)35/h5-12,16-17H,13-15,18H2,1-4H3,(H,30,33).
What are the key properties of N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide?
N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 517.66 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 164539092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).