Information
Btk inhibitor 2 Btk inhibitor 2 is a BTK inhibitor.
Targets
BTK
| Sonrisas canónicas | C=CC(=O)N1CCCC(C1)N2C(=C(C(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N)N |
|---|---|
| IUPAC Name | 5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide |
| InChIKey | WTLRSSATGYETCG-QGZVFWFLSA-N |
| INCHI | 1S/C24H25N5O3/c1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/t17-/m1/s1 |
| Isómeros SMILES | C=CC(=O)N1CCC[C@H](C1)N2C(=C(C(=N2)C3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)N)N |
| Peso molecular | 431.49 |
| Reaxy-Rn | 26911397 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26911397&ln= |
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 | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents | N-acylpiperidines Phenol ethers Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Azoles Amino acids and derivatives Ethers Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Diphenylether - N-acyl-piperidine - Phenol ether - Piperidine - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Azole - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Peso molecular | 431.500 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 431.196 Da |
| Monoisotopic Mass | 431.196 Da |
| Topological Polar Surface Area | 116.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 675.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
