About 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate
2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate (PubChem CID 139476413) has the molecular formula C27H31F3N6O6
and a molecular weight of 592.58 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate.
Molecular Properties
| Compound Name | 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate |
|---|
| PubChem CID | 139476413 |
|---|
| Molecular Formula | C27H31F3N6O6 |
|---|
| Molecular Weight | 592.58 g/mol |
|---|
| Exact Mass | 592.23 |
|---|
| IUPAC Name | 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate |
|---|
| SMILES | CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCOCCOC)n(CC)c1=O |
|---|
| InChI | InChI=1S/C27H31F3N6O6/c1-4-9-35-24(37)21-23(34(5-2)25(35)38)32-22(36(21)26(39)42-13-12-41-11-10-40-3)19-15-31-33(17-19)16-18-7-6-8-20(14-18)27(28,29)30/h6-8,14-15,17H,4-5,9-13,16H2,1-3H3 |
|---|
| InChIKey | NGPAUVDRVXVXPE-UHFFFAOYSA-N |
|---|
| XLogP | 3.37 |
|---|
| TPSA | 124.40 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 592.58 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-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 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate (CID 139476413) is 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(=O)OCCOCCOC)n(CC)c1=O.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate?
The InChIKey is NGPAUVDRVXVXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O6/c1-4-9-35-24(37)21-23(34(5-2)25(35)38)32-22(36(21)26(39)42-13-12-41-11-10-40-3)19-15-31-33(17-19)16-18-7-6-8-20(14-18)27(28,29)30/h6-8,14-15,17H,4-5,9-13,16H2,1-3H3.
What are the key properties of 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate?
2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate has a molecular weight of 592.58 g/mol, XLogP of 3.37, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purine-7-carboxylate is sourced from PubChem (CID 139476413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).