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- ChemComp-4K5: (4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4K5
NameName: (4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone

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Chemical information

Composition
Formula: C20H21F4N5O3 / Number of atoms: 53 / Formula weight: 455.406 / Formal charge: 0
Others

4yzn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4K5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YZN
History
Create componentMar 25, 2015
Initial releaseMay 6, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01c1(nc(ncc1C(F)(F)F)Nc2c(cc(c(c2)F)C(=O)N3CCOCC3)OC)NC4CC4
CACTVS 3.385COc1cc(c(F)cc1Nc2ncc(c(NC3CC3)n2)C(F)(F)F)C(=O)N4CCOCC4
OpenEye OEToolkits 1.9.2COc1cc(c(cc1Nc2ncc(c(n2)NC3CC3)C(F)(F)F)F)C(=O)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385COc1cc(c(F)cc1Nc2ncc(c(NC3CC3)n2)C(F)(F)F)C(=O)N4CCOCC4
OpenEye OEToolkits 1.9.2COc1cc(c(cc1Nc2ncc(c(n2)NC3CC3)C(F)(F)F)F)C(=O)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C20H21F4N5O3/c1-31-16-8-12(18(30)29-4-6-32-7-5-29)14(21)9-15(16)27-19-25-10-13(20(22,23)24)17(28-19)26-11-2-3-11/h8-11H,2-7H2,1H3,(H2,25,26,27,28)

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InChIKey

InChI 1.03FKNAWDCGDQUZRV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone
OpenEye OEToolkits 1.9.2[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone

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PDB entries

Showing all 1 items

PDB-4yzn:
Humanized Roco4 bound to Compound 19

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