Etravirine Chloro Impurity

CAT: 1596-AR-E10845-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E10845-01Size:10 Units

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CAS Number

269055-19-8

Synonyms

4- ((6-amino-5-chloro-2- ((4-cyanophenyl) amino) pyrimidin-4-yl) oxy) -3,5-dimethylbenzonitrile

Molecular Formula

C20H15ClN6O

Molecular Weight

390.83

API Name

Etravirine

Chemical Information

Etravirine impurity 4

CAS Number	269055-19-8
PubChem CID	9843413
IUPAC Name	4-[6-amino-5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Molecular Formula	C20H15ClN6O
Molecular Weight	390.8
XLogP	4.4
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(=C2Cl)N)NC3=CC=C(C=C3)C#N)C)C#N

InChI

InChI=1S/C20H15ClN6O/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

WPNAIKSJHKWRNV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 269055-19-8

CID: 9843413

Formula: C20H15ClN6O

MW: 390.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	390.8
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	390.0995868
Monoisotopic Mass	390.0995868
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

Catalog	Name
AR-E02223-01	Etravirine Impurity 3
AR-E02222-01	Etravirine Impurity 2
AR-E02224-01	Etravirine Impurity 4
AR-E10847-01	Etravirine Impurity 20
AR-E10835-01	Etravirine Desamino Impurity
AR-E02225-01	Etravirine Impurity 5
AR-E10844-01	Etravirine Impurity 9
AR-E10839-01	Etravirine Impurity 19
AR-E10833-01	Etravirine Impurity 10
AR-E10832-01	Etravirine Impurity 8

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