About N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine (PubChem CID 143980576) has the molecular formula C22H22ClFN6O2
and a molecular weight of 456.91 g/mol. Its IUPAC name is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine.
Molecular Properties
| Compound Name | N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine |
|---|
| PubChem CID | 143980576 |
|---|
| Molecular Formula | C22H22ClFN6O2 |
|---|
| Molecular Weight | 456.91 g/mol |
|---|
| Exact Mass | 456.15 |
|---|
| IUPAC Name | N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine |
|---|
| SMILES | Cc1cnc(OCC#CCCl)cn1.Nc1ncccc1NCc1cc(NC=O)ccc1F |
|---|
| InChI | InChI=1S/C13H13FN4O.C9H9ClN2O/c14-11-4-3-10(18-8-19)6-9(11)7-17-12-2-1-5-16-13(12)15;1-8-6-12-9(7-11-8)13-5-3-2-4-10/h1-6,8,17H,7H2,(H2,15,16)(H,18,19);6-7H,4-5H2,1H3 |
|---|
| InChIKey | ZPZCMTHJVJADCW-UHFFFAOYSA-N |
|---|
| XLogP | 3.39 |
|---|
| TPSA | 115.05 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 456.91 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine 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-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine?
The IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine (CID 143980576) is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine.
What is the SMILES notation for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine?
The canonical SMILES for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine is Cc1cnc(OCC#CCCl)cn1.Nc1ncccc1NCc1cc(NC=O)ccc1F.
What is the InChIKey of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine?
The InChIKey is ZPZCMTHJVJADCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O.C9H9ClN2O/c14-11-4-3-10(18-8-19)6-9(11)7-17-12-2-1-5-16-13(12)15;1-8-6-12-9(7-11-8)13-5-3-2-4-10/h1-6,8,17H,7H2,(H2,15,16)(H,18,19);6-7H,4-5H2,1H3.
What are the key properties of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine?
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine has a molecular weight of 456.91 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]formamide;2-(4-chlorobut-2-ynoxy)-5-methylpyrazine is sourced from PubChem (CID 143980576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).