About [4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
[4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 167168876) has the molecular formula C22H18IN7O2S2
and a molecular weight of 603.47 g/mol. Its IUPAC name is [4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
Molecular Properties
| Compound Name | [4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite |
|---|
| PubChem CID | 167168876 |
|---|
| Molecular Formula | C22H18IN7O2S2 |
|---|
| Molecular Weight | 603.47 g/mol |
|---|
| Exact Mass | 603.00 |
|---|
| IUPAC Name | [4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite |
|---|
| SMILES | N#Cc1cccc(S(=O)(=O)NC2CC(Nc3c(-c4ccncn4)cnc4c3ccn4SI)C2)c1 |
|---|
| InChI | InChI=1S/C22H18IN7O2S2/c23-33-30-7-5-18-21(19(12-26-22(18)30)20-4-6-25-13-27-20)28-15-9-16(10-15)29-34(31,32)17-3-1-2-14(8-17)11-24/h1-8,12-13,15-16,29H,9-10H2,(H,26,28) |
|---|
| InChIKey | JSGDGDKQRDADSK-UHFFFAOYSA-N |
|---|
| XLogP | 4.13 |
|---|
| TPSA | 125.59 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 603.47 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Analyze [4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite 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-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 167168876) is [4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is N#Cc1cccc(S(=O)(=O)NC2CC(Nc3c(-c4ccncn4)cnc4c3ccn4SI)C2)c1.
What is the InChIKey of [4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is JSGDGDKQRDADSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18IN7O2S2/c23-33-30-7-5-18-21(19(12-26-22(18)30)20-4-6-25-13-27-20)28-15-9-16(10-15)29-34(31,32)17-3-1-2-14(8-17)11-24/h1-8,12-13,15-16,29H,9-10H2,(H,26,28).
What are the key properties of [4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 603.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 167168876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).