About [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate
[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate (PubChem CID 57478107) has the molecular formula C23H32N6OSSi
and a molecular weight of 468.70 g/mol. Its IUPAC name is [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate.
Molecular Properties
| Compound Name | [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate |
|---|
| PubChem CID | 57478107 |
|---|
| Molecular Formula | C23H32N6OSSi |
|---|
| Molecular Weight | 468.70 g/mol |
|---|
| Exact Mass | 468.21 |
|---|
| IUPAC Name | [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate |
|---|
| SMILES | C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CSC#N)CC4)c3)ncnc21 |
|---|
| InChI | InChI=1S/C23H32N6OSSi/c1-32(2,3)11-10-30-17-28-9-8-21-22(25-16-26-23(21)28)19-12-27-29(13-19)20-6-4-18(5-7-20)14-31-15-24/h8-9,12-13,16,18,20H,4-7,10-11,14,17H2,1-3H3 |
|---|
| InChIKey | XWSYECGJYRYLEW-UHFFFAOYSA-N |
|---|
| XLogP | 5.55 |
|---|
| TPSA | 81.55 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 468.70 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate 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 [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate?
The IUPAC name of [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate (CID 57478107) is [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate.
What is the SMILES notation for [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate?
The canonical SMILES for [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CSC#N)CC4)c3)ncnc21.
What is the InChIKey of [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate?
The InChIKey is XWSYECGJYRYLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6OSSi/c1-32(2,3)11-10-30-17-28-9-8-21-22(25-16-26-23(21)28)19-12-27-29(13-19)20-6-4-18(5-7-20)14-31-15-24/h8-9,12-13,16,18,20H,4-7,10-11,14,17H2,1-3H3.
What are the key properties of [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate?
[4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate has a molecular weight of 468.70 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]methyl thiocyanate is sourced from PubChem (CID 57478107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).