for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | COC(=O)N1CCC(CC1)N2C3=C(C=N2)C(=NC(=N3)C4=CC=C(C=C4)NC(=O)NC5CC5)N6CCOCC6 |
|---|---|
| IUPAC Name | methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate |
| InChIKey | NQNFBVOZVJAWSQ-UHFFFAOYSA-N |
| INCHI | 1S/C26H32N8O4/c1-37-26(36)33-10-8-20(9-11-33)34-24-21(16-27-34)23(32-12-14-38-15-13-32)30-22(31-24)17-2-4-18(5-3-17)28-25(35)29-19-6-7-19/h2-5,16,19-20H,6-15H2,1H3,(H2,28,29,35) |
| Isomeric SMILES | COC(=O)N1CCC(CC1)N2C3=C(C=N2)C(=NC(=N3)C4=CC=C(C=C4)NC(=O)NC5CC5)N6CCOCC6 |
| PubChem CID | 44233391 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | N-phenylureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-phenylureas |
| Alternative Parents | Piperidinecarboxylic acids Pyrazolo[3,4-d]pyrimidines Dialkylarylamines Aminopyrimidines and derivatives Morpholines Imidolactams Methylcarbamates Heteroaromatic compounds Pyrazoles Ureas Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-phenylurea - Piperidinecarboxylic acid - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Dialkylarylamine - Aminopyrimidine - Morpholine - Oxazinane - Piperidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Carbamic acid ester - Azole - Pyrazole - Methylcarbamate - Urea - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Carbonyl group - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. |
| External Descriptors | Not available |
| Molecular Weight | 520.600 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 520.255 Da |
| Monoisotopic Mass | 520.255 Da |
| Topological Polar Surface Area | 127.000 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 824.000 |
| 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 |
![Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate - CAS No(1062169-46-3) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/M/9/M943049.jpg)