IUPAC name
4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
SMILES
CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N
Compound class
Reverse Transcriptase Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Non-Nucleoside Reverse Transcriptase Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors;
Therapeutic area
Indicated as an adjunct therapy in the treatment of adult HIV-1 infections resistant to therapy with other NNRTIs and antiretroviral agents.
Common name
Etravirine
IUPAC name
4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
SMILES
CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)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)
FORMULA
C20H15BrN6O
Common name
Etravirine
IUPAC name
4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
Molecular weight
435.277
clogP
3.723
clogS
-6.901
HBond Acceptor
5
HBond Donor
3
Total Polar Surface Area
120.64
Number of Rings
3
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF02254 | benzonitrile |
|
c1ccc(cc1)C#N | 0.0041 |
| FDBF03470 | 4-hydroxy-3,5-dimethyl-benzonitrile |
|
Oc1c(cc(cc1C)C#N)C | 0.0003 |
| FDBF03471 | 4-aminobenzonitrile |
|
Nc1ccc(cc1)C#N | 0.0007 |
| FDBF03472 | 5-bromopyrimidin-4-amine |
|
Nc1c(cncn1)Br | 0.0003 |
| FDBF03473 | 3,5-dimethylbenzonitrile |
|
c1c(cc(cc1C)C#N)C | 0.0003 |
