10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs 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.
Information
XMD8-85 (ERK5-IN-1) is a potent dual inhibitor of ERK5 and LRRK2 with IC50 of 87 nM and 26 nM, respectively.
| Canonical Smiles | CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)OC |
|---|---|
| IUPAC Name | 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one |
| InChIKey | DDTPGANIPBKTNU-UHFFFAOYSA-N |
| INCHI | 1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28) |
| Isomeric SMILES | CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C)OC |
| PubChem CID | 46844147 |
| Molecular Weight | 459.54 |
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 | Alkyldiarylamines N-arylpiperazines 1,4-benzodiazepines Pyrimidodiazepines Aminophenyl ethers Methoxyanilines Anisoles Dialkylarylamines Phenoxy compounds Methoxybenzenes Aminopyrimidines and derivatives 1,4-diazepines Alkyl aryl ethers N-methylpiperazines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Vinylogous amides Trialkylamines Amino acids and derivatives Lactams Secondary amines Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-arylpiperazine - Phenylpiperazine - Alkyldiarylamine - Pyrimidodiazepine - 1,4-benzodiazepine - Benzodiazepine - Aminophenyl ether - Methoxyaniline - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aminopyrimidine - N-methylpiperazine - N-alkylpiperazine - Para-diazepine - Imidolactam - Pyrimidine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Lactam - Carboxamide group - Azacycle - Secondary amine - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Amine - 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 |
|---|---|---|---|
 E2416066 | Certificate of Analysis | Apr 10, 2026 | X421016 |
| Molecular Weight | 459.500 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Exact Mass | 459.238 Da |
| Monoisotopic Mass | 459.238 Da |
| Topological Polar Surface Area | 77.100 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 703.000 |
| 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 |
