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- ChemComp-89I: 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 89I
NameName: 5-[4-(dimethylamino)phenyl]-6-[(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine

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Chemical information

Composition
Formula: C23H24N6O / Number of atoms: 54 / Formula weight: 400.476 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 89I
History
Create componentAug 30, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / 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 10.04n3cc(C#Cc2ncnc(N)c2c1ccc(N(C)C)cc1)ccc3N4CCOCC4
CACTVS 3.341CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N4CCOCC4
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)c2c(ncnc2N)C#Cc3ccc(nc3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.341CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N4CCOCC4
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)c2c(ncnc2N)C#Cc3ccc(nc3)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)

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InChIKey

InChI 1.03AINVOEOJEKKMKB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[4-(dimethylamino)phenyl]-6-[(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine
OpenEye OEToolkits 1.5.05-(4-dimethylaminophenyl)-6-[2-(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine

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PDB entries

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PDB-2i6b:
Human Adenosine Kinase in Complex with An Acetylinic Inhibitor

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