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CNX-2006 1mg

CAT: 0628-A13755-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A13755-1Size:1 mg
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CAS Number
1375465-09-0

Chemical Information

N-(3-((2-((4-((1-(2-fluoroethyl)azetidin-3-yl)amino)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CAS Number1375465-09-0
PubChem CID56968072
IUPAC NameN-[3-[[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular FormulaC26H27F4N7O2
Molecular Weight545.5
XLogP4.8
Topological Polar Surface Area103
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count39
Formal Charge0
Complexity801
SMILES
COC1=C(C=CC(=C1)NC2CN(C2)CCF)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F
InChI
InChI=1S/C26H27F4N7O2/c1-3-23(38)33-16-5-4-6-17(11-16)34-24-20(26(28,29)30)13-31-25(36-24)35-21-8-7-18(12-22(21)39-2)32-19-14-37(15-19)10-9-27/h3-8,11-13,19,32H,1,9-10,14-15H2,2H3,(H,33,38)(H2,31,34,35,36)
InChIKey
BFSRTTWIPACGMI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(3-((2-((4-((1-(2-fluoroethyl)azetidin-3-yl)amino)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CAS: 1375465-09-0
CID: 56968072
Formula: C26H27F4N7O2
MW: 545.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.5
XLogP34.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass545.21623578
Monoisotopic Mass545.21623578
Topological Polar Surface Area103 Ų
Heavy Atom Count39
Formal Charge0
Complexity801
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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