About N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine
N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine (PubChem CID 58628995) has the molecular formula C20H17F2N8O2-
and a molecular weight of 439.41 g/mol. Its IUPAC name is N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine.
Molecular Properties
| Compound Name | N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine |
|---|
| PubChem CID | 58628995 |
|---|
| Molecular Formula | C20H17F2N8O2- |
|---|
| Molecular Weight | 439.41 g/mol |
|---|
| Exact Mass | 439.14 |
|---|
| IUPAC Name | N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine |
|---|
| SMILES | [O-]N(O)c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(F)cc3F)n2)nc1 |
|---|
| InChI | InChI=1S/C20H17F2N8O2/c21-13-1-3-15(16(22)9-13)19-17(29-8-7-23-12-29)11-27-20(28-19)25-6-5-24-18-4-2-14(10-26-18)30(31)32/h1-4,7-12,31H,5-6H2,(H,24,26)(H,25,27,28)/q-1 |
|---|
| InChIKey | BFQGEYNXSJPROS-UHFFFAOYSA-N |
|---|
| XLogP | 3.22 |
|---|
| TPSA | 127.08 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 439.41 |
| LogP ≤ 5 | 3.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine 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 N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine?
The IUPAC name of N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine (CID 58628995) is N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine?
The canonical SMILES for N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine is [O-]N(O)c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(F)cc3F)n2)nc1.
What is the InChIKey of N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine?
The InChIKey is BFQGEYNXSJPROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N8O2/c21-13-1-3-15(16(22)9-13)19-17(29-8-7-23-12-29)11-27-20(28-19)25-6-5-24-18-4-2-14(10-26-18)30(31)32/h1-4,7-12,31H,5-6H2,(H,24,26)(H,25,27,28)/q-1.
What are the key properties of N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine?
N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine has a molecular weight of 439.41 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethylamino]-3-pyridinyl]-N-oxidohydroxylamine is sourced from PubChem (CID 58628995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).