≥98% 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.
BTK IN-1 (SNS062 analog) is a potent BTK inhibitor, with an IC 50 of <100 nM.
In Vitro
BTK IN-1 (Compound 21) is a potent BTK inhibitor, with an IC 50 of <100 nM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:BTK
| Canonical Smiles | C1CC(CN(C1)C2=NC=NC3=C2C=CN3)NC(=O)CNC4=CC(=CC=C4)Cl |
|---|---|
| IUPAC Name | 2-(3-chloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide |
| InChIKey | SPSNKQVUYDXOGY-UHFFFAOYSA-N |
| INCHI | 1S/C19H21ClN6O/c20-13-3-1-4-14(9-13)22-10-17(27)25-15-5-2-8-26(11-15)19-16-6-7-21-18(16)23-12-24-19/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H,25,27)(H,21,23,24) |
| Isomeric SMILES | C1CC(CN(C1)C2=NC=NC3=C2C=CN3)NC(=O)CNC4=CC(=CC=C4)Cl |
| PubChem CID | 50924632 |
| Molecular Weight | 384.86 |
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 | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid amides |
| Alternative Parents | Pyrrolo[2,3-d]pyrimidines Aniline and substituted anilines Phenylalkylamines Dialkylarylamines Aminopyrimidines and derivatives Secondary alkylarylamines Chlorobenzenes Aryl chlorides Piperidines Imidolactams Heteroaromatic compounds Pyrroles Secondary carboxylic acid amides Azacyclic compounds Organochlorides Carbonyl compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-amino acid amide - Pyrrolopyrimidine - Pyrrolo[2,3-d]pyrimidine - Dialkylarylamine - Aniline or substituted anilines - Phenylalkylamine - Aminopyrimidine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Piperidine - Pyrimidine - Heteroaromatic compound - Pyrrole - Carboxamide group - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Amine - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Solubility | DMSO : ≥ 100 mg/mL (259.83 mM) |
|---|---|
| Molecular Weight | 384.900 g/mol |
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 384.147 Da |
| Monoisotopic Mass | 384.147 Da |
| Topological Polar Surface Area | 85.900 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 509.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
