Ibrutinib-d5 - ≥98% , CAS No.1553977-17-5

CAS: 1553977-17-5 Cat. No.: I648129 분자식: C₂₅H₁₉D₅N₆O₂ 분자량: 445.53

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Ibrutinib-d 5 is a deuterium labeled Ibrutinib. Ibrutinib is a selective, irreversible Btk inhibitor.

Form:Solid

Specifications

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Ibrutinib-d 5 is a deuterium labeled Ibrutinib. Ibrutinib is a selective, irreversible Btk inhibitor.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[4-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• InChIKey: XYFPWWZEPKGCCK-OZUAZJOXSA-N
• INCHI: 1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1/i3D,4D,5D,8D,9D
• 이성체 SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=CC=C(C=C2)C3=NN(C4=NC=NC(=C34)N)[C@@H]5CCCN(C5)C(=O)C=C)[2H])[2H]
• 분자량: 445.53
• Reaxy-Rn: 13102237
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13102237&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenylpyrazoles Pyrazolo[3,4-d]pyrimidines N-acylpiperidines Phenoxy compounds Phenol ethers Aminopyrimidines and derivatives Imidolactams Acrylic acids and derivatives Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Primary amines Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenylpyrazole - N-acyl-piperidine - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Phenoxy compound - Phenol ether - Aminopyrimidine - Piperidine - Pyrimidine - Imidolactam - Azole - Acrylic acid or derivatives - Heteroaromatic compound - Pyrazole - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Primary amine - Amine - Aromatic heteropolycyclic compound
• 설명: 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

참고 문헌

1. Yao Liu, Zhichao He, Heng Liang, Minzhen Han, Jinxingyi Wang, Qian Liu, Yanping Guan.  (2023)  A high-throughput UHPLC-MS/MS method for the determination of eight anti-tumor drugs in plasma.  ANALYTICAL BIOCHEMISTRY,      [PMID:37429484] [10.1016/j.ab.2023.115230]