Etravirine

CAT: 0013-GTR19173747-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19173747-01Size:5 mg

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Description

Etravirine (R165335) is a second-generation diarylpyrimidine NNRTI effective against HIV strains resistant to first-generation NNRTIs. It inhibits reverse transcriptase by binding in multiple conformations. This compound is utilized in antiviral research for both in vitro enzymatic assays and in vivo studies of HIV infection and drug resistance.

CAS Number

269055-15-4

Product Name Alternative

Inhibitor, Human immunodeficiency virus, HIVProtease, HIV, HIV Protease, Etravirine, inhibit, ReverseTranscriptase, Reverse Transcriptase, TMC 125, TMC125, TMC-125, R165335, R-165335, R 165335

Field of Research

Infectious Disease & Virology, Pharmacology & Drug Discovery, Protein Biochemistry

Purity

>98%

Bioactivity

Anti-HIV agent

Form

Powder

Solubility

DMSO:250 mg/mL (574.34 mM) ; Ethanol:< 1 mg/mL (insoluble or slightly soluble) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (4.59 mM)

Smiles

O (C1=NC (NC2=CC=C (C#N) C=C2) =NC (N) =C1Br) C3=C (C) C=C (C#N) C=C3C

Molecular Formula

C20H15BrN6O

Molecular Weight

435.28

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Etravirine

Etravirine is an aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities. It has a role as an antiviral agent and a HIV-1 reverse transcriptase inhibitor. It is an aromatic ether, an organobromine compound, an aminopyrimidine and a dinitrile.

CAS Number	269055-15-4
PubChem CID	193962
IUPAC Name	4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Molecular Formula	C20H15BrN6O
Molecular Weight	435.3
XLogP	4.5
Topological Polar Surface Area	121
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	609

SMILES

CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N

InChI

InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

InChIKey

PYGWGZALEOIKDF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 269055-15-4

CID: 193962

Formula: C20H15BrN6O

MW: 435.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	435.3
XLogP3	4.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	434.04907
Monoisotopic Mass	434.04907
Topological Polar Surface Area	121 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	609
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-90005-01	Etravirine

Etravirine

Chemical Information

Alternative Products

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