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Rilpivirine Impurity 10

CAT: 1299-RM-R092210-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R092210-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1437791-52-0
Synonyms
(2S,3S,4S,5R,6R) -6- (2- ((4-cyanophenyl) amino) -4- ((4- ((E) -2-cyanovinyl) -2,6-dimethylphenyl) amino) pyrimidin-1-ium-1-yl) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate
Molecular Formula
C28H26N6O6
Molecular Weight
542.55
Target Alternative Name
Rilpivirine
Product Name Synonym
(2S,3S,4S,5R,6R) -6- (2- ((4-cyanophenyl) amino) -4- ((4- ((E) -2-cyanovinyl) -2,6-dimethylphenyl) amino) pyrimidin-1-ium-1-yl) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate

Chemical Information

(2S,3S,4S,5R,6R)-6-(2-((4-cyanophenyl)amino)-4-((4-((E)-2-cyanovinyl)-2,6-dimethylphenyl)amino)pyrimidin-1-ium-1-yl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate
CAS Number1437791-52-0
PubChem CID177831464
IUPAC Name(2S,3S,4S,5R,6R)-6-[2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-1-ium-1-yl]-3,4,5-trihydroxyoxane-2-carboxylate
Molecular FormulaC28H26N6O6
Molecular Weight542.5
XLogP3.3
Topological Polar Surface Area198
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity984
SMILES
CC1=CC(=CC(=C1NC2=NC(=[N+](C=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)NC4=CC=C(C=C4)C#N)C)/C=C/C#N
InChI
InChI=1S/C28H26N6O6/c1-15-12-18(4-3-10-29)13-16(2)21(15)32-20-9-11-34(26-24(37)22(35)23(36)25(40-26)27(38)39)28(33-20)31-19-7-5-17(14-30)6-8-19/h3-9,11-13,22-26,35-37H,1-2H3,(H2,31,32,33,38,39)/b4-3+/t22-,23-,24+,25-,26+/m0/s1
InChIKey
ANBFBFZSJGKEPQ-ALGXOUBNSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6R)-6-(2-((4-cyanophenyl)amino)-4-((4-((E)-2-cyanovinyl)-2,6-dimethylphenyl)amino)pyrimidin-1-ium-1-yl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate
CAS: 1437791-52-0
CID: 177831464
Formula: C28H26N6O6
MW: 542.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.5
XLogP33.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass542.19138257
Monoisotopic Mass542.19138257
Topological Polar Surface Area198 Ų
Heavy Atom Count40
Formal Charge0
Complexity984
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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