≥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.
| Canonical Smiles | C1CCC(C1)C2=CC(=NN2)NC3=NC(=NC=C3)NC4=CC=C(C=C4)NC(=O)NC5=CC=CC(=C5)C(F)(F)F |
|---|---|
| IUPAC Name | 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea |
| InChIKey | GBMIFBVLJSCVJT-UHFFFAOYSA-N |
| INCHI | 1S/C26H25F3N8O/c27-26(28,29)17-6-3-7-20(14-17)33-25(38)32-19-10-8-18(9-11-19)31-24-30-13-12-22(35-24)34-23-15-21(36-37-23)16-4-1-2-5-16/h3,6-16H,1-2,4-5H2,(H2,32,33,38)(H3,30,31,34,35,36,37) |
| Molecular Weight | 522.500 |
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 | Trifluoromethylbenzenes Aniline and substituted anilines Aminopyrimidines and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Ureas Secondary amines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-phenylurea - Trifluoromethylbenzene - Aniline or substituted anilines - Aminopyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Azole - Pyrazole - Carbonic acid derivative - Urea - Organoheterocyclic compound - Secondary amine - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl fluoride - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteromonocyclic 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 | pyrazoles - ureas - aminopyrimidine - secondary amino compound - ring assembly - cyclopentanes |
| Molecular Weight | 522.500 g/mol |
|---|---|
| XLogP3 | 5.700 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 7 |
| Exact Mass | 522.21 Da |
| Monoisotopic Mass | 522.21 Da |
| Topological Polar Surface Area | 120.000 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 759.000 |
| 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 |
![1-[4-({4-[(5-cyclopentyl-1H-pyrazol-3-yl)imino]-1,4-dihydropyrimidin-2-yl}amino)phenyl]-3-[3-(trifluoromethyl)phenyl]urea - ≥98% CAS No(1639009-81-6) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/C/9/C999380.jpg)