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GSK854

CAT: 0127-BUP07295-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07295-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1316059-00-3
Synonyms
GSK-854, GSK 854
Purity
=98%
Smiles
CCS(=O)(=O)c1ccc(cc1Nc1cc(Nc2ccc(Cl)cn2)ncn1)S(=O)(=O)NC

Chemical Information

3-((6-((5-Chloropyridin-2-yl)amino)pyrimidin-4-yl)amino)-4-(ethylsulfonyl)-N-methylbenzenesulfonamide
CAS Number1316059-00-3
PubChem CID68304261
IUPAC Name3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-ethylsulfonyl-N-methylbenzenesulfonamide
Molecular FormulaC18H19ClN6O4S2
Molecular Weight483.0
XLogP3
Topological Polar Surface Area160
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity788
SMILES
CCS(=O)(=O)C1=C(C=C(C=C1)S(=O)(=O)NC)NC2=NC=NC(=C2)NC3=NC=C(C=C3)Cl
InChI
InChI=1S/C18H19ClN6O4S2/c1-3-30(26,27)15-6-5-13(31(28,29)20-2)8-14(15)24-17-9-18(23-11-22-17)25-16-7-4-12(19)10-21-16/h4-11,20H,3H2,1-2H3,(H2,21,22,23,24,25)
InChIKey
OEDGERSSZUMLBI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-((6-((5-Chloropyridin-2-yl)amino)pyrimidin-4-yl)amino)-4-(ethylsulfonyl)-N-methylbenzenesulfonamide
CAS: 1316059-00-3
CID: 68304261
Formula: C18H19ClN6O4S2
MW: 483.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.0
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass482.0597731
Monoisotopic Mass482.0597731
Topological Polar Surface Area160 Ų
Heavy Atom Count31
Formal Charge0
Complexity788
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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