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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=NC(=CS1)CSC2=NC3=C(C=NN3)C(=O)N2C4=CC=CC=C4 |
|---|---|
| IUPAC Name | 6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-one |
| InChIKey | PJYACDWZSICXPQ-UHFFFAOYSA-N |
| INCHI | 1S/C16H13N5OS2/c1-10-18-11(8-23-10)9-24-16-19-14-13(7-17-20-14)15(22)21(16)12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,17,20) |
| Molecular Weight | 355.4 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrazolopyrimidines |
| Subclass | Pyrazolo[3,4-d]pyrimidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazolo[3,4-d]pyrimidines |
| Alternative Parents | Pyrimidones Alkylarylthioethers 2,4-disubstituted thiazoles Benzene and substituted derivatives Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrazolo[3,4-d]pyrimidine - Aryl thioether - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Vinylogous amide - Thiazole - Lactam - Thioether - Sulfenyl compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazolo[3,4-d]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to but and not sharing a nitrogen atom with a pyrimidine ring. |
| External Descriptors | Not available |
| Molecular Weight | 355.400 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 355.056 Da |
| Monoisotopic Mass | 355.056 Da |
| Topological Polar Surface Area | 128.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 511.000 |
| 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 |
![6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-5-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-one , CAS No.690960-23-7](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)