XMD-17-51 - ≥99% , CAS No.1628614-50-5

CAS: 1628614-50-5 Cat. No.: X412222 Formula: C₂₁H₂₄N₈O Peso molecolare: 404.47 PubChem CID: 90431752

GRADE & PURITY ≥99%

Synonyms

XMD17-516H-​Pyrimido[4,​5-​b]​[1,​4]​benzodiazepin-​6-​one,5,​11-​dihydro-​5,​11-​dimethyl-​2-​[[1-​(4-​piperidinyl)​-​1H-​pyrazol-​4-​yl]​amino]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Information

XMD-17-51 XMD-17-51 (XMD17-51) is a potent and highly selective inhibitor of NUAK1 .

Targets

NUAK1

Specifications

Sinonimi

XMD17-516H-​Pyrimido[4,​5-​b]​[1,​4]​benzodiazepin-​6-​one,5,​11-​dihydro-​5,​11-​dimethyl-​2-​[[1-​(4-​piperidinyl)​-​1H-​pyrazol-​4-​yl]​amino]​-

Specifiche e purezza

≥99%

Meccanismi biochimici e fisiologici

XMD-17-51 (XMD17-51) is a potent and highly selective inhibitor of NUAK1.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥99%

Nomi e identificatori

Sorrisi canonici

CN1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=CN(N=C4)C5CCNCC5)C

IUPAC Name

5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

InChIKey

LKOFXMLMYKWELM-UHFFFAOYSA-N

INCHI

1S/C21H24N8O/c1-27-17-6-4-3-5-16(17)20(30)28(2)18-12-23-21(26-19(18)27)25-14-11-24-29(13-14)15-7-9-22-10-8-15/h3-6,11-13,15,22H,7-10H2,1-2H3,(H,23,25,26)

Isomeri SMILES

CN1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=CN(N=C4)C5CCNCC5)C

PubChem CID

90431752

Peso molecolare

404.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Alkyldiarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Alkyldiarylamines
• Alternative Parents: 1,4-benzodiazepines Pyrimidodiazepines 1,4-diazepines Aminopyrimidines and derivatives Benzenoids Imidolactams Piperidines Tertiary carboxylic acid amides Heteroaromatic compounds Vinylogous amides Pyrazoles Lactams Amino acids and derivatives Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyldiarylamine - Benzodiazepine - Pyrimidodiazepine - 1,4-benzodiazepine - Para-diazepine - Aminopyrimidine - Piperidine - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Azole - Pyrazole - Tertiary carboxylic acid amide - Vinylogous amide - Lactam - Carboxamide group - Amino acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Secondary amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 81 mg/mL (200.26 mM); Ethanol: 10 mg/mL (24.72 mM); Water: 2 mg/mL (4.94 mM)
• Peso molecolare: 404.500 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 404.207 Da
• Monoisotopic Mass: 404.207 Da
• Topological Polar Surface Area: 91.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 614.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1628614-50-5, the molecular formula is C21H24N8O, and the molecular weight is 404.47 g/mol. InChIKey LKOFXMLMYKWELM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.