About 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 91437260) has the molecular formula C26H22F3N7O3
and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.
Molecular Properties
| Compound Name | 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide |
|---|
| PubChem CID | 91437260 |
|---|
| Molecular Formula | C26H22F3N7O3 |
|---|
| Molecular Weight | 537.50 g/mol |
|---|
| Exact Mass | 537.17 |
|---|
| IUPAC Name | 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide |
|---|
| SMILES | O=C(Cc1ccnc(NCCNc2ccc([N+](=O)[O-])cn2)n1)N(c1ccccc1)c1cccc(C(F)(F)F)c1 |
|---|
| InChI | InChI=1S/C26H22F3N7O3/c27-26(28,29)18-5-4-8-21(15-18)35(20-6-2-1-3-7-20)24(37)16-19-11-12-31-25(34-19)32-14-13-30-23-10-9-22(17-33-23)36(38)39/h1-12,15,17H,13-14,16H2,(H,30,33)(H,31,32,34) |
|---|
| InChIKey | NQHOJBWOQVOUEU-UHFFFAOYSA-N |
|---|
| XLogP | 5.23 |
|---|
| TPSA | 126.18 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 537.50 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide 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-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 91437260) is 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccnc(NCCNc2ccc([N+](=O)[O-])cn2)n1)N(c1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NQHOJBWOQVOUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c27-26(28,29)18-5-4-8-21(15-18)35(20-6-2-1-3-7-20)24(37)16-19-11-12-31-25(34-19)32-14-13-30-23-10-9-22(17-33-23)36(38)39/h1-12,15,17H,13-14,16H2,(H,30,33)(H,31,32,34).
What are the key properties of 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 537.50 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-N-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 91437260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).