About 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine
3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine (PubChem CID 123949814) has the molecular formula C21H26FN7O
and a molecular weight of 411.49 g/mol. Its IUPAC name is 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine.
Molecular Properties
| Compound Name | 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine |
|---|
| PubChem CID | 123949814 |
|---|
| Molecular Formula | C21H26FN7O |
|---|
| Molecular Weight | 411.49 g/mol |
|---|
| Exact Mass | 411.22 |
|---|
| IUPAC Name | 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine |
|---|
| SMILES | [H]/N=C1\C=C(F)C(OC(C)C)CC1/C(=N/[H])c1cc(N2CCC(n3cccn3)C2)ncn1 |
|---|
| InChI | InChI=1S/C21H26FN7O/c1-13(2)30-19-8-15(17(23)9-16(19)22)21(24)18-10-20(26-12-25-18)28-7-4-14(11-28)29-6-3-5-27-29/h3,5-6,9-10,12-15,19,23-24H,4,7-8,11H2,1-2H3/b23-17+,24-21- |
|---|
| InChIKey | SHZWZXKVZDMFRA-JQIIDBOPSA-N |
|---|
| XLogP | 3.18 |
|---|
| TPSA | 103.77 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 411.49 |
| LogP ≤ 5 | 3.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine 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 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine?
The IUPAC name of 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine (CID 123949814) is 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine.
What is the SMILES notation for 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine?
The canonical SMILES for 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine is [H]/N=C1\C=C(F)C(OC(C)C)CC1/C(=N/[H])c1cc(N2CCC(n3cccn3)C2)ncn1.
What is the InChIKey of 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine?
The InChIKey is SHZWZXKVZDMFRA-JQIIDBOPSA-N. The full InChI is InChI=1S/C21H26FN7O/c1-13(2)30-19-8-15(17(23)9-16(19)22)21(24)18-10-20(26-12-25-18)28-7-4-14(11-28)29-6-3-5-27-29/h3,5-6,9-10,12-15,19,23-24H,4,7-8,11H2,1-2H3/b23-17+,24-21-.
What are the key properties of 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine?
3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine has a molecular weight of 411.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-propan-2-yloxy-6-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidine-4-carboximidoyl]cyclohex-2-en-1-imine is sourced from PubChem (CID 123949814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).