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GW806742X 50mg

CAT: 0628-A19569-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A19569-50Size:50 mg
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CAS Number
579515-63-2

Chemical Information

1-[4-[methyl-[2-[(3-Sulfamoylphenyl)amino]pyrimidin-4-Yl]amino]phenyl]-3-[4-(Trifluoromethyloxy)phenyl]urea
CAS Number579515-63-2
PubChem CID5329829
IUPAC Name1-[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
Molecular FormulaC25H22F3N7O4S
Molecular Weight573.5
XLogP4.4
Topological Polar Surface Area160
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity922
SMILES
CN(C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)C3=NC(=NC=C3)NC4=CC(=CC=C4)S(=O)(=O)N
InChI
InChI=1S/C25H22F3N7O4S/c1-35(22-13-14-30-23(34-22)31-18-3-2-4-21(15-18)40(29,37)38)19-9-5-16(6-10-19)32-24(36)33-17-7-11-20(12-8-17)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
InChIKey
SNRUTMWCDZHKKM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[4-[methyl-[2-[(3-Sulfamoylphenyl)amino]pyrimidin-4-Yl]amino]phenyl]-3-[4-(Trifluoromethyloxy)phenyl]urea
CAS: 579515-63-2
CID: 5329829
Formula: C25H22F3N7O4S
MW: 573.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight573.5
XLogP34.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass573.14060787
Monoisotopic Mass573.14060787
Topological Polar Surface Area160 Ų
Heavy Atom Count40
Formal Charge0
Complexity922
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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