About ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate (PubChem CID 134440818) has the molecular formula C22H21ClFN7O2
and a molecular weight of 469.91 g/mol. Its IUPAC name is ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate.
Molecular Properties
| Compound Name | ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate |
|---|
| PubChem CID | 134440818 |
|---|
| Molecular Formula | C22H21ClFN7O2 |
|---|
| Molecular Weight | 469.91 g/mol |
|---|
| Exact Mass | 469.14 |
|---|
| IUPAC Name | ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate |
|---|
| SMILES | CCOC(=O)c1c(Cl)c(C)nn1-c1cc(Nc2nn(C)c(-c3ccc(F)cc3)c2C)ncn1 |
|---|
| InChI | InChI=1S/C22H21ClFN7O2/c1-5-33-22(32)20-18(23)13(3)28-31(20)17-10-16(25-11-26-17)27-21-12(2)19(30(4)29-21)14-6-8-15(24)9-7-14/h6-11H,5H2,1-4H3,(H,25,26,27,29) |
|---|
| InChIKey | WRUIGFUFPXMXEW-UHFFFAOYSA-N |
|---|
| XLogP | 4.39 |
|---|
| TPSA | 99.75 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 469.91 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate 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 ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate (CID 134440818) is ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate is CCOC(=O)c1c(Cl)c(C)nn1-c1cc(Nc2nn(C)c(-c3ccc(F)cc3)c2C)ncn1.
What is the InChIKey of ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The InChIKey is WRUIGFUFPXMXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O2/c1-5-33-22(32)20-18(23)13(3)28-31(20)17-10-16(25-11-26-17)27-21-12(2)19(30(4)29-21)14-6-8-15(24)9-7-14/h6-11H,5H2,1-4H3,(H,25,26,27,29).
What are the key properties of ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate has a molecular weight of 469.91 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 134440818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).