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.
Product Describtion:
Entrectinib (RXDX-101, NMS-E628) is an orally bioavailable pan-TrkA/B/C, ROS1 and ALK inhibitor with IC50 ranging between 0.1 and 1.7 nM. Entrectinib (RXDX-101) induces autophagy.
| ALogP | 5.7 |
|---|
| Pubchem Sid | 504769987 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504769987 |
| Canonical Smiles | CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6 |
| IUPAC Name | N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide |
| InChIKey | HAYYBYPASCDWEQ-UHFFFAOYSA-N |
| INCHI | 1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) |
| Isomeric SMILES | CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6 |
| Molecular Weight | 560.64 |
| Reaxy-Rn | 18969663 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18969663&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 | Diazinanes |
| Subclass | Piperazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpiperazines |
| Alternative Parents | N-arylpiperazines Aminobenzoic acids and derivatives Anthranilamides Indazoles Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Phenylalkylamines Fluorobenzenes Secondary alkylarylamines N-methylpiperazines Oxanes Aryl fluorides Imidolactams Heteroaromatic compounds Vinylogous amides Pyrazoles Amino acids and derivatives Trialkylamines Secondary carboxylic acid amides Dialkyl ethers Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organofluorides Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-arylpiperazine - Phenylpiperazine - Aminobenzoic acid or derivatives - Anthranilamide - Benzamide - Benzoic acid or derivatives - Benzopyrazole - Indazole - Tertiary aliphatic/aromatic amine - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - Phenylalkylamine - Fluorobenzene - Halobenzene - N-alkylpiperazine - N-methylpiperazine - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Oxane - Imidolactam - Benzenoid - Pyrazole - Azole - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Secondary carboxylic acid amide - Carboxamide group - Secondary amine - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. |
| 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 | Dec 04, 2024 | E302199 | |
| Certificate of Analysis | Dec 04, 2024 | E302199 | |
| Certificate of Analysis | Dec 04, 2024 | E302199 | |
| Certificate of Analysis | Dec 04, 2024 | E302199 | |
| Certificate of Analysis | Dec 04, 2024 | E302199 |
| Molecular Weight | 560.600 g/mol |
|---|---|
| XLogP3 | 5.700 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Exact Mass | 560.271 Da |
| Monoisotopic Mass | 560.271 Da |
| Topological Polar Surface Area | 85.500 Ų |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Complexity | 846.000 |
| 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 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →