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

CAS: 1654820-87-7 Cat. No.: D649503 Summenformel: C₂₅H₂₆N₆O₄ Molekulargewicht: 474.51 PubChem CID: 91971609

QUALITÄT & REINHEIT ≥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

Übersicht

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

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

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.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

Kanonisches Lächeln

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

Isomere 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

Molekulargewicht

474.51

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 100 mg/mL (210.74 mM; Need ultrasonic)
• Molekulargewicht: 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