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- ChemComp-5NW: N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5NW
NameName: N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine

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Chemical information

Composition
Formula: C23H27N7O / Number of atoms: 58 / Formula weight: 417.507 / Formal charge: 0
Others

5eh0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5NW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EH0
History
Create componentOct 28, 2015
Create componentOct 30, 2015
Initial releaseApr 20, 2016
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

CACTVS 3.385COc1cc(ccc1Nc2ncc3ccnc(NCC(C)(C)C)c3n2)c4cnn(C)c4
OpenEye OEToolkits 2.0.4CC(C)(C)CNc1c2c(ccn1)cnc(n2)Nc3ccc(cc3OC)c4cnn(c4)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1Nc2ncc3ccnc(NCC(C)(C)C)c3n2)c4cnn(C)c4
OpenEye OEToolkits 2.0.4CC(C)(C)CNc1c2c(ccn1)cnc(n2)Nc3ccc(cc3OC)c4cnn(c4)C

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InChI

InChI 1.03InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)

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InChIKey

InChI 1.03WSTCEYSBWKYEDE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine

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PDB entries

Showing all 1 items

PDB-5eh0:
Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach

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