Letermovir , CAS No.917389-32-3

CAS: 917389-32-3 Cat. No.: L1372193-GMP Molecular Weight: 572.55 EC Number: 805-689-9

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Overview

Letermovir (GMP) is the GMP grade of Letermovir. Letermovir (GMP) is an orally active CMV inhibitor. Letermovir (GMP) targets the CMV terminase complex rather than CMV DNA polymerase and exerts its antiviral activity. Letermovir (GMP) can be used in the study of CMV infection.

Specifications

Storage

Room temperature

Shipped In

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Product Properties

• ALogP: 4.6

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(F)(F)F)N2C(C3=C(C(=CC=C3)F)N=C2N4CCN(CC4)C5=CC(=CC=C5)OC)CC(=O)O
• IUPAC Name: 2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
• InChIKey: FWYSMLBETOMXAG-QHCPKHFHSA-N
• INCHI: 1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1
• Isomeric SMILES: COC1=C(C=C(C=C1)C(F)(F)F)N2[C@H](C3=C(C(=CC=C3)F)N=C2N4CCN(CC4)C5=CC(=CC=C5)OC)CC(=O)O
• Molecular Weight: 572.55
• Reaxy-Rn: 12473110
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12473110&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Quinazolinamines Trifluoromethylbenzenes Aminophenyl ethers Methoxyanilines Anisoles Dialkylarylamines Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Aryl fluorides Guanidines Amino acids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Quinazolinamine - Quinazoline - Trifluoromethylbenzene - Aminophenyl ether - Methoxyaniline - Anisole - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Amino acid - Amino acid or derivatives - Tertiary amine - Guanidine - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Alkyl fluoride - Carbonyl group - Amine - Organic oxide - Alkyl halide - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - 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

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