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PKC-theta inhibitor 1mg

CAT: 0628-A19712-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A19712-1Size:1 mg
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CAS Number
736048-65-0

Chemical Information

PKC-theta inhibitor
CAS Number736048-65-0
PubChem CID10253430
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
Molecular FormulaC20H25F3N6O3
Molecular Weight454.4
XLogP4.7
Topological Polar Surface Area131
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity586
SMILES
C1CC(CCC1CN)CNC2=NC(=NC=C2[N+](=O)[O-])NCC3=CC=CC=C3OC(F)(F)F
InChI
InChI=1S/C20H25F3N6O3/c21-20(22,23)32-17-4-2-1-3-15(17)11-26-19-27-12-16(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28)
InChIKey
HKOWATVSFKRXRW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PKC-theta inhibitor
CAS: 736048-65-0
CID: 10253430
Formula: C20H25F3N6O3
MW: 454.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.4
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass454.19402317
Monoisotopic Mass454.19402317
Topological Polar Surface Area131 Ų
Heavy Atom Count32
Formal Charge0
Complexity586
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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