Monohydroxy Etravirine

CAT: 1596-AR-E02220-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E02220-02Size:25 Units

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CAS Number

1246815-68-8

Synonyms

4- ((6-amino-5-bromo-2- ((4-cyanophenyl) amino) pyrimidin-4-yl) oxy) -3- (hydroxymethyl) -5-methylbenzonitrile

Molecular Formula

C20H15BrN6O2

Molecular Weight

451.29

API Name

Etravirine

Chemical Information

Monohydroxy Etravirine

CAS Number	1246815-68-8
PubChem CID	71750800
IUPAC Name	4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(hydroxymethyl)-5-methylbenzonitrile
Molecular Formula	C20H15BrN6O2
Molecular Weight	451.3
XLogP	3.2
Topological Polar Surface Area	141
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	29
Formal Charge	0
Complexity	639

SMILES

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

InChI

InChI=1S/C20H15BrN6O2/c1-11-6-13(9-23)7-14(10-28)17(11)29-19-16(21)18(24)26-20(27-19)25-15-4-2-12(8-22)3-5-15/h2-7,28H,10H2,1H3,(H3,24,25,26,27)

InChIKey

PSEOCSSSLMRMFI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1246815-68-8

CID: 71750800

Formula: C20H15BrN6O2

MW: 451.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	451.3
XLogP3	3.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	450.04399
Monoisotopic Mass	450.04399
Topological Polar Surface Area	141 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	639
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

Catalog	Name
AR-E02216-01	Etravirine
AR-N01329-01	Monohydroxy Netupitant
AR-E02218-01	Etravirine-d4
AR-S02202-01	Monohydroxy Sugammadex
AR-E02217-01	Etravirine-d6
AR-E02219-01	Dihydroxy Etravirine
AR-S02156-01	Monohydroxy monothio Sugammadex
AR-S01956-01	Monohydroxy Sugammadex Sodium
AR-N01330-01	Monohydroxy Netupitant-D6
AR-E02223-01	Etravirine Impurity 3

Catalog	Name
282940-01	Monohydroxy etravirine
HY-90005-01	Etravirine