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- ChemComp-DQS: 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: DQS
NameName: 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
Synonyms: 5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

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Chemical information

Composition
Formula: C17H20N6O / Number of atoms: 44 / Formula weight: 324.38 / Formal charge: 0
Others

6bh4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DQS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BH4
History
Create componentNov 1, 2017
Initial releaseMar 28, 2018
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01c3nn2C(=O)C(C(C)C)=C(c1cnn(c1)C(C)(C)C)Nc2c3C#N
CACTVS 3.385CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C17H20N6O/c1-10(2)13-14(12-8-19-22(9-12)17(3,4)5)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,21H,1-5H3

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InChIKey

InChI 1.03KRXWJZIHQRIGSJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
OpenEye OEToolkits 2.0.65-(1-~{tert}-butylpyrazol-4-yl)-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-6bh4:
LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (Compound N75/CPI-48)

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