Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥99% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Tpl2 Kinase Inhibitor 1 is a 3-pyridylmethylamino analog, and is a selective Tpl2 inhibitor (IC50=50 nM). Tpl2 consists of COT kinase and MAP3K8. Tpl2 Kinase Inhibitor 1 plays an important role in the regulation of the inflammatory response and the progression of some cancers.
| Canonical Smiles | C1=CC(=CN=C1)CNC2=NC=C3C(=C2)C(=C(C=N3)C#N)NC4=CC(=C(C=C4)F)Cl |
|---|---|
| IUPAC Name | 4-(3-chloro-4-fluoroanilino)-6-(pyridin-3-ylmethylamino)-1,7-naphthyridine-3-carbonitrile |
| InChIKey | NMEUKWOOQOHUNA-UHFFFAOYSA-N |
| INCHI | 1S/C21H14ClFN6/c22-17-6-15(3-4-18(17)23)29-21-14(8-24)11-26-19-12-28-20(7-16(19)21)27-10-13-2-1-5-25-9-13/h1-7,9,11-12H,10H2,(H,26,29)(H,27,28) |
| Isomeric SMILES | C1=CC(=CN=C1)CNC2=NC=C3C(=C2)C(=C(C=N3)C#N)NC4=CC(=C(C=C4)F)Cl |
| PubChem CID | 9549300 |
| Molecular Weight | 404.83 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Naphthyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthyridines |
| Alternative Parents | Aniline and substituted anilines Fluorobenzenes Chlorobenzenes Aminopyridines and derivatives Primary aromatic amines Imidolactams Aryl fluorides Aryl chlorides Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Organofluorides Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Naphthyridine - Aniline or substituted anilines - Aminopyridine - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Primary aromatic amine - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Secondary amine - Organohalogen compound - Hydrocarbon derivative - Organochloride - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Amine - Cyanide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom. |
| External Descriptors | Not available |
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| Solubility | Solvent:DMSO, Max Conc. mg/mL: 40.48, Max Conc. mM: 100 |
|---|---|
| Sensitivity | Moisture sensitive |
| Molecular Weight | 404.800 g/mol |
| XLogP3 | 4.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Exact Mass | 404.095 Da |
| Monoisotopic Mass | 404.095 Da |
| Topological Polar Surface Area | 86.500 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 585.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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