Despropenenitrile Bromo Rilpivirine - ≥97% , CAS No.374067-85-3

CAS: 374067-85-3 Cat. No.: D342699 Peso molecular: 394.27

GRADE & PURITY ≥97%

Synonyms

SB58556 | DTXSID60333184 | SR-03000002820-1 | 4-[[4-[(4-Bromo-2,6-dimethylphenyl)amino]-2-pyrididinyl]amino]benzonitrile | 4-[[4-[(4-BROMO-2,6-DIMETHYLPHENYL)AMINO]-2-PYRIDIDINYL]AMINO]-BENZONITRILE | HIV-1 inhibitor-48 | Benzonitrile, 4-[[4-[(4-bromo-2,6

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

SB58556 | DTXSID60333184 | SR-03000002820-1 | 4-[[4-[(4-Bromo-2, 6-dimethylphenyl)amino]-2-pyrididinyl]amino]benzonitrile | 4-[[4-[(4-BROMO-2, 6-DIMETHYLPHENYL)AMINO]-2-PYRIDIDINYL]AMINO]-BENZONITRILE | HIV-1 inhibitor-48 | Benzonitrile, 4-[[4-[(4-bromo-2, 6

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504758942
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758942
• Sonrisas canónicas: CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)Br
• IUPAC Name: 4-[[4-(4-bromo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
• InChIKey: MKODFMNTDYAPSG-UHFFFAOYSA-N
• INCHI: 1S/C19H16BrN5/c1-12-9-15(20)10-13(2)18(12)24-17-7-8-22-19(25-17)23-16-5-3-14(11-21)4-6-16/h3-10H,1-2H3,(H2,22,23,24,25)
• Isómeros SMILES: CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)Br
• Peso molecular: 394.27
• Reaxy-Rn: 8932536
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8932536&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: m-Xylenes Aniline and substituted anilines Bromobenzenes Aminopyrimidines and derivatives Imidolactams Aryl bromides Heteroaromatic compounds Secondary amines Nitriles Azacyclic compounds Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-xylene - Xylene - Benzonitrile - Aniline or substituted anilines - Aminopyrimidine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Imidolactam - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Secondary amine - Carbonitrile - Nitrile - Organic nitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Objetivos asociados (no humanos)

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

Discover Target: pol

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Acetonitrile (Very Slightly), DMSO (Slightly), Methanol (Slightly)
• Punto de fusión (°C): 225-227°C
• Peso molecular: 394.300 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 393.059 Da
• Monoisotopic Mass: 393.059 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 458.000
• 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