About 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine
6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine (PubChem CID 134439943) has the molecular formula C29H30FN7O
and a molecular weight of 511.61 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine |
|---|
| PubChem CID | 134439943 |
|---|
| Molecular Formula | C29H30FN7O |
|---|
| Molecular Weight | 511.61 g/mol |
|---|
| Exact Mass | 511.25 |
|---|
| IUPAC Name | 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine |
|---|
| SMILES | CCc1c(-c2ccc(F)cc2)nn(CCOCc2ccccc2)c1Nc1cc(-n2nc(C)cc2C)ncn1 |
|---|
| InChI | InChI=1S/C29H30FN7O/c1-4-25-28(23-10-12-24(30)13-11-23)35-36(14-15-38-18-22-8-6-5-7-9-22)29(25)33-26-17-27(32-19-31-26)37-21(3)16-20(2)34-37/h5-13,16-17,19H,4,14-15,18H2,1-3H3,(H,31,32,33) |
|---|
| InChIKey | VHTHAIVJNQULPI-UHFFFAOYSA-N |
|---|
| XLogP | 5.80 |
|---|
| TPSA | 82.68 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 511.61 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine 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 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine (CID 134439943) is 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine is CCc1c(-c2ccc(F)cc2)nn(CCOCc2ccccc2)c1Nc1cc(-n2nc(C)cc2C)ncn1.
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine?
The InChIKey is VHTHAIVJNQULPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O/c1-4-25-28(23-10-12-24(30)13-11-23)35-36(14-15-38-18-22-8-6-5-7-9-22)29(25)33-26-17-27(32-19-31-26)37-21(3)16-20(2)34-37/h5-13,16-17,19H,4,14-15,18H2,1-3H3,(H,31,32,33).
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine?
6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine has a molecular weight of 511.61 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-N-[4-ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 134439943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).