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- ChemComp-5UY: methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5UY
NameName: methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate

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Chemical information

Composition
Formula: C17H19N7O3 / Number of atoms: 46 / Formula weight: 369.378 / Formal charge: 0
Others

5f4n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5UY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F4N
History
Create componentDec 4, 2015
Initial releaseMay 25, 2016
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[CH]3CNCCO3
OpenEye OEToolkits 2.0.4COC(=O)c1cnc(cc1NCC2CNCCO2)Nc3cnc(cn3)C#N

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]3CNCCO3
OpenEye OEToolkits 2.0.4COC(=O)c1cnc(cc1NC[C@H]2CNCCO2)Nc3cnc(cn3)C#N

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InChI

InChI 1.03InChI=1S/C17H19N7O3/c1-26-17(25)13-9-23-15(24-16-10-20-11(5-18)6-22-16)4-14(13)21-8-12-7-19-2-3-27-12/h4,6,9-10,12,19H,2-3,7-8H2,1H3,(H2,21,22,23,24)/t12-/m1/s1

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InChIKey

InChI 1.03PHPWNBVMNTWSJB-GFCCVEGCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate

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PDB entries

Showing all 1 items

PDB-5f4n:
Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737)

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