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- ChemComp-YY3: N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: YY3
NameName: N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
Synonyms: Osimertinib; AZD 9291

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Chemical information

Composition
Formula: C28H33N7O2 / Number of atoms: 70 / Formula weight: 499.607 / Formal charge: 0
Others

4zau

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YY3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZAU
History
Create componentApr 14, 2015
Modify formulaApr 14, 2015
Initial releaseNov 11, 2015
Modify synonymsAug 31, 2020
Modify synonymsMar 13, 2021
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 12.01CN(CCN(c1cc(c(cc1NC(\C=C)=O)Nc2nc(ccn2)c3cn(c4c3cccc4)C)OC)C)C
CACTVS 3.385COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34
OpenEye OEToolkits 1.9.2Cn1cc(c2c1cccc2)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)C=C

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SMILES CANONICAL

CACTVS 3.385COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc2nccc(n2)c3cn(C)c4ccccc34
OpenEye OEToolkits 1.9.2Cn1cc(c2c1cccc2)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CCN(C)C)NC(=O)C=C

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InChI

InChI 1.03InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)

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InChIKey

InChI 1.03DUYJMQONPNNFPI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
OpenEye OEToolkits 1.9.2N-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

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