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Rilpivirine

CAT: 0572-TRC-R509800-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R509800-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
500287-72-9
Synonyms
4-[[4-[[4-[(1E)-2-Cyanoethenyl]-2,6-dimethylphenyl]amino]-2-pyrimidinyl]amino]benzonitrile; Edurant; R 278474; Rilpivirine; TMC 278
Hazard Statement
Causes serious eye irritation
Purity
>95% (HPLC)
Smiles
Cc1cc(\C=C\C#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2
Molecular Formula
C22 H18 N6
Molecular Weight
366.42
InChI
InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
Additionnal Information
IUPAC name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Rilpivirine

Rilpivirine is an aminopyrimidine that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 4-cyanophenyl and 4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl groups respectively. Used for treatment of HIV. It has a role as a HIV-1 reverse transcriptase inhibitor and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a nitrile and an aminopyrimidine. It is a conjugate base of a rilpivirine(1+).

CAS Number500287-72-9
PubChem CID6451164
IUPAC Name4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Molecular FormulaC22H18N6
Molecular Weight366.4
XLogP4.5
Topological Polar Surface Area97.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity607
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N
InChI
InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
InChIKey
YIBOMRUWOWDFLG-ONEGZZNKSA-N
Chemical Structure
2D Structure
2D structure of Rilpivirine
CAS: 500287-72-9
CID: 6451164
Formula: C22H18N6
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass366.15929460
Monoisotopic Mass366.15929460
Topological Polar Surface Area97.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity607
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T2330-01Rilpivirine

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