Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥98% Moligand™ 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.
| Pubchem Sid | 504759767 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504759767 |
| Canonical Smiles | CC1=CC=C(C=C1)C2=C(N(C3=NC=NC(=C23)N)CCCO)C(=O)CF |
| IUPAC Name | 1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone |
| InChIKey | IKLGYJACVCXYIL-UHFFFAOYSA-N |
| INCHI | 1S/C18H19FN4O2/c1-11-3-5-12(6-4-11)14-15-17(20)21-10-22-18(15)23(7-2-8-24)16(14)13(25)9-19/h3-6,10,24H,2,7-9H2,1H3,(H2,20,21,22) |
| Isomeric SMILES | CC1=CC=C(C=C1)C2=C(N(C3=NC=NC(=C23)N)CCCO)C(=O)CF |
| Molecular Weight | 342.37 |
| Reaxy-Rn | 12877016 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12877016&ln= |
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 | Pyrroles |
| Subclass | Substituted pyrroles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrroles |
| Alternative Parents | Pyrrolo[2,3-d]pyrimidines Aryl alkyl ketones Toluenes Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Alpha-haloketones Alkanolamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Primary alcohols Primary amines Alkyl fluorides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3-phenylpyrrole - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Aryl ketone - Aryl alkyl ketone - Aminopyrimidine - Toluene - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Alpha-haloketone - Heteroaromatic compound - Ketone - Azacycle - Alkanolamine - Hydrocarbon derivative - Primary amine - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Alcohol - Amine - Alkyl halide - Alkyl fluoride - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. |
| External Descriptors | Not available |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | Jul 15, 2025 | F127391 | |
| Certificate of Analysis | Jul 15, 2025 | F127391 | |
| Certificate of Analysis | Jul 15, 2025 | F127391 | |
| Certificate of Analysis | Jul 15, 2025 | F127391 | |
| Certificate of Analysis | Jul 15, 2025 | F127391 | |
| Certificate of Analysis | Jul 15, 2025 | F127391 | |
| Certificate of Analysis | Jun 11, 2025 | F127391 | |
| Certificate of Analysis | Jun 11, 2025 | F127391 |
| Solubility | Solvent:DMSO, Max Conc. mg/mL: 34.24, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 342.400 g/mol |
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 342.149 Da |
| Monoisotopic Mass | 342.149 Da |
| Topological Polar Surface Area | 94.000 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 458.000 |
| 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 |
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View Moligand™ grade guide →