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.
Danusertib (PHA-739358) is an Aurora kinase inhibitor for Aurora A/B/C with IC50 of 13 nM/79 nM/61 nM, modestly potent to Abl, TrkA, c-RET and FGFR1, and less potent to Lck, VEGFR2/3, c-Kit, CDK2, etc.
| ALogP | 1.8 |
|---|
| Pubchem Sid | 504766431 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504766431 |
| Canonical Smiles | CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC4=C3CN(C4)C(=O)C(C5=CC=CC=C5)OC |
| IUPAC Name | N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide |
| InChIKey | XKFTZKGMDDZMJI-HSZRJFAPSA-N |
| INCHI | 1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1 |
| Isomeric SMILES | CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC4=C3CN(C4)C(=O)[C@@H](C5=CC=CC=C5)OC |
| Molecular Weight | 474.55 |
| Reaxy-Rn | 23487870 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23487870&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 Phenylacetamides Benzamides Benzylethers Aniline and substituted anilines Pyrrolopyrazoles Benzoyl derivatives Dialkylarylamines N-methylpiperazines Imidolactams Heteroaromatic compounds Pyrazoles Pyrroles Tertiary carboxylic acid amides Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid or derivatives - Phenylacetamide - Benzamide - Benzoic acid or derivatives - Benzylether - Benzoyl - Pyrrolopyrazole - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - N-methylpiperazine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrrole - Pyrazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Azole - Tertiary amine - Amino acid or derivatives - Secondary carboxylic acid amide - Tertiary aliphatic amine - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Dialkyl ether - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen 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 | Jul 15, 2025 | D126182 | |
| Certificate of Analysis | Jul 15, 2025 | D126182 | |
| Certificate of Analysis | Jul 15, 2025 | D126182 | |
| Certificate of Analysis | Jul 15, 2025 | D126182 |
| Solubility | DMSO ≥90mg/mL Water <1.2mg/mL Ethanol ≥30mg/mL |
|---|---|
| Molecular Weight | 474.600 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 474.238 Da |
| Monoisotopic Mass | 474.238 Da |
| Topological Polar Surface Area | 93.800 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 731.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 →