Etravirine
4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Molecular Identity
Etravirine
4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID: 193962
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.
2D Structure
Properties
C20H15BrN6O
Molecular Formula
435.30
Molecular Weight
g/mol
434.0491
Exact Mass
Da
4.5
XLogP
Drug-like (Lipinski: < 5)
121
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
7
H-Bond Acceptors
609
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#NIsomeric SMILES
SMILES: CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#NSynonyms(20)
Etravirine269055-15-4IntelenceTMC-125TMC125TMC 125R1653354-((6-Amino-5-bromo-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrileR-165335EtravirinaTMC125 cpd4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile0C50HW4FO1CHEBI:63589
Data from PubChem (NCBI)
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Drug Network
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