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- ChemComp-IEH: 6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IEH
NameName: 6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C18H19N9O2 / Number of atoms: 48 / Formula weight: 393.403 / Formal charge: 0
Others

5se5

Type: non-polymer / PDB classification: HETAIN / Three letter code: IEH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SE5
History
Create componentJan 25, 2022
Initial releaseOct 12, 2022
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 12.01O=C(Nc1cnn(C)c1C(=O)NC)c1nc(cnc1Nc1cncnc1)C1CC1
CACTVS 3.385CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)Nc4cncnc4

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc3)C4CC4
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3CC3)Nc4cncnc4

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InChI

InChI 1.03InChI=1S/C18H19N9O2/c1-19-18(29)15-13(8-23-27(15)2)26-17(28)14-16(24-11-5-20-9-21-6-11)22-7-12(25-14)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,19,29)(H,22,24)(H,26,28)

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InChIKey

InChI 1.03WCFFGYGVMUTILN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.76-cyclopropyl-~{N}-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5se5:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c4ncc(Nc1ncc(nc1C(Nc2c(n(C)nc2)C(=O)NC)=O)C3CC3)cn4, micromolar IC50=0.0069268

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