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- ChemComp-MR9: 4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2-YL}OXY)-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: MR9
NameName: 4-methyl-3-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

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Chemical information

Composition
Formula: C29H27F3N6O3 / Number of atoms: 68 / Formula weight: 564.558 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MR9 / Ideal coordinates details: OpenEye OEToolkits
History
Create componentMar 13, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04FC(F)(F)c2cc(c(N1CCOCC1)cc2)NC(=O)c5ccc(c(Oc4ncccc4c3nc(ncc3)NC)c5)C
CACTVS 3.341CNc1nccc(n1)c2cccnc2Oc3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Oc2c(cccn2)c3ccnc(n3)NC)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341CNc1nccc(n1)c2cccnc2Oc3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Oc2c(cccn2)c3ccnc(n3)NC)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C29H27F3N6O3/c1-18-5-6-19(16-25(18)41-27-21(4-3-10-34-27)22-9-11-35-28(33-2)37-22)26(39)36-23-17-20(29(30,31)32)7-8-24(23)38-12-14-40-15-13-38/h3-11,16-17H,12-15H2,1-2H3,(H,36,39)(H,33,35,37)

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InChIKey

InChI 1.03HHKWHHAJTWLRKG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-methyl-3-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
OpenEye OEToolkits 1.5.04-methyl-3-[3-(2-methylaminopyrimidin-4-yl)pyridin-2-yl]oxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-2p4i:
Evolution of a highly Selective and Potent 2-(Pyridin-2-yl)-1,3,5-triazine Tie-2 Kinase Inhibitor

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