Dihydrodiol-Ibrutinib - ≥99% , CAS No.1654820-87-7

CAS: 1654820-87-7 Cat. No.: D649503 Formule: C₂₅H₂₆N₆O₄ Poids moléculaire: 474.51 PubChem CID: 91971609

GRADE & PURITY ≥99%

Synonyms

UNII-29446230GA | 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one | SCHEMBL17457268 | JNJ-54243761 | 1-Propanone, 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-pipe

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Dihydrodiol-Ibrutinib (PCI-45227) is a dihydrodiol active metabolite of Ibrutinib , has inhibitory activity towards BTK approximately 15 times lower than that of ibrutinib

Form:Solid

IC50& Target:IC50: BTK

Specifications

Synonymes

UNII-29446230GA | 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one | SCHEMBL17457268 | JNJ-54243761 | 1-Propanone, 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-pipe

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

Dihydrodiol-Ibrutinib (PCI-45227) is a dihydrodiolxa0active metabolite of Ibrutinib ( HY-10997 ), has inhibitory activity towards BTK approximately 15 times lower than that of ibrutinib.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥99%

Noms et identifiants

• Sourires canoniques: C1CC(CN(C1)C(=O)C(CO)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
• IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
• InChIKey: NWKPMPRXJGMTKQ-DIAVIDTQSA-N
• INCHI: 1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1
• Isomères SMILES: C1C[C@H](CN(C1)C(=O)C(CO)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
• PubChem CID: 91971609
• Poids moléculaire: 474.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenylpyrazoles N-acylpiperidines Pyrazolo[3,4-d]pyrimidines Phenoxy compounds Phenol ethers Aminopyrimidines and derivatives Monosaccharides Imidolactams Heteroaromatic compounds Tertiary carboxylic acid amides Secondary alcohols 1,2-diols Amino acids and derivatives Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Phenylpyrazole - Diaryl ether - Pyrazolo[3,4-d]pyrimidine - N-acyl-piperidine - Pyrazolopyrimidine - Phenol ether - Phenoxy compound - Aminopyrimidine - Piperidine - Monosaccharide - Pyrimidine - Imidolactam - Heteroaromatic compound - Pyrazole - Tertiary carboxylic acid amide - Azole - 1,2-diol - Amino acid or derivatives - Secondary alcohol - Carboxamide group - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Organic oxygen compound - Amine - Alcohol - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Primary amine - Primary alcohol - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Propriétés chimiques et physiques

• Solubilité: DMSO : 100 mg/mL (210.74 mM; Need ultrasonic)
• Poids moléculaire: 474.500 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 474.202 Da
• Monoisotopic Mass: 474.202 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 701.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1