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- ChemComp-KF3: 2-tert-butyl-5-[(pyrimidin-5-yl)amino]-N-[3-(trifluoromethoxy)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: KF3
NameName: 2-tert-butyl-5-[(pyrimidin-5-yl)amino]-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

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Chemical information

Composition
Formula: C20H19F3N6O2 / Number of atoms: 50 / Formula weight: 432.399 / Formal charge: 0
Others

5ske

Type: non-polymer / PDB classification: HETAIN / Three letter code: KF3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKE
History
Create componentFeb 3, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CC(C)(C)c1nc(C(=O)Nc2cccc(OC(F)(F)F)c2)c(cn1)Nc1cncnc1
CACTVS 3.385CC(C)(C)c1ncc(Nc2cncnc2)c(n1)C(=O)Nc3cccc(OC(F)(F)F)c3
OpenEye OEToolkits 2.0.7CC(C)(C)c1ncc(c(n1)C(=O)Nc2cccc(c2)OC(F)(F)F)Nc3cncnc3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ncc(Nc2cncnc2)c(n1)C(=O)Nc3cccc(OC(F)(F)F)c3
OpenEye OEToolkits 2.0.7CC(C)(C)c1ncc(c(n1)C(=O)Nc2cccc(c2)OC(F)(F)F)Nc3cncnc3

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InChI

InChI 1.03InChI=1S/C20H19F3N6O2/c1-19(2,3)18-26-10-15(27-13-8-24-11-25-9-13)16(29-18)17(30)28-12-5-4-6-14(7-12)31-20(21,22)23/h4-11,27H,1-3H3,(H,28,30)

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InChIKey

InChI 1.03FANWTWSOWRMEEV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-tert-butyl-5-[(pyrimidin-5-yl)amino]-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.72-~{tert}-butyl-5-(pyrimidin-5-ylamino)-~{N}-[3-(trifluoromethyloxy)phenyl]pyrimidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5ske:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1nc(nc(c1Nc2cncnc2)C(Nc3cc(ccc3)OC(F)(F)F)=O)C(C)(C)C, micromolar IC50=0.037955

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