≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | CC1CCN(CC1N(C)C2=NC(=NC3=C2C=CN3)Cl)C(=O)CC#N |
|---|---|
| IUPAC Name | 3-[(3R,4R)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile |
| InChIKey | PBBKAMYFZVSJCI-PWSUYJOCSA-N |
| INCHI | 1S/C16H19ClN6O/c1-10-5-8-23(13(24)3-6-18)9-12(10)22(2)15-11-4-7-19-14(11)20-16(17)21-15/h4,7,10,12H,3,5,8-9H2,1-2H3,(H,19,20,21)/t10-,12+/m1/s1 |
| Isomeric SMILES | C[C@@H]1CCN(C[C@@H]1N(C)C2=NC(=NC3=C2C=CN3)Cl)C(=O)CC#N |
| PubChem CID | 78358283 |
| Molecular Weight | 346.81 |
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 | Piperidines |
| Subclass | N-acylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-acylpiperidines |
| Alternative Parents | Pyrrolo[2,3-d]pyrimidines Dialkylarylamines 2-halopyrimidines Aminopiperidines Aminopyrimidines and derivatives Imidolactams Aryl chlorides Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Nitriles Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - N-acyl-piperidine - Dialkylarylamine - 3-aminopiperidine - Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Imidolactam - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Carboxamide group - Carboxylic acid derivative - Azacycle - Carbonitrile - Nitrile - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Cyanide - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. |
| External Descriptors | Not available |
| Molecular Weight | 346.810 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 346.131 Da |
| Monoisotopic Mass | 346.131 Da |
| Topological Polar Surface Area | 88.900 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 522.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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 |
![3-((3R,4R)-3-((2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)(methyl)amino)-4-methylpiperidin-1-yl)-3-oxopropanenitrile - CAS No(1616761-00-2) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/R/1/R1021709.jpg)