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- ChemComp-5Y4: ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5Y4
NameName: ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide

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Chemical information

Composition
Formula: C23H29N9O / Number of atoms: 62 / Formula weight: 447.536 / Formal charge: 0
Others

5h8g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5Y4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5H8G
History
Create componentJan 3, 2016
Initial releaseFeb 10, 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 3.385CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
OpenEye OEToolkits 2.0.4CC(=O)Nc1cc(ccc1N(C)CCN(C)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4

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SMILES CANONICAL

CACTVS 3.385CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
OpenEye OEToolkits 2.0.4CC(=O)Nc1cc(ccc1N(C)CCN(C)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4

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InChI

InChI 1.03InChI=1S/C23H29N9O/c1-15(33)26-19-11-18(7-8-20(19)31(4)10-9-30(2)3)27-21-12-22(28-17-5-6-17)32-23(29-21)16(13-24)14-25-32/h7-8,11-12,14,17,28H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29)

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InChIKey

InChI 1.03SRABOMKMQRYXIK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5h8g:
Crystal structure of CK2 with compound 7b

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