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- ChemComp-IH8: 6-cyclopropyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(p... -

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Basic information

EntryDatabase: PDB chemical components / ID: IH8
NameName: 6-cyclopropyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C22H20N8O / Number of atoms: 51 / Formula weight: 412.447 / Formal charge: 0
Others

5set

Type: non-polymer / PDB classification: HETAIN / Three letter code: IH8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SET
History
Create componentJan 25, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Cn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)c1ncccc1
CACTVS 3.385Cn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
OpenEye OEToolkits 2.0.7Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

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SMILES CANONICAL

CACTVS 3.385Cn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
OpenEye OEToolkits 2.0.7Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

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InChI

InChI 1.03InChI=1S/C22H20N8O/c1-30-20(10-19(29-30)17-4-2-3-9-25-17)28-22(31)21-18(26-15-11-23-13-24-12-15)8-7-16(27-21)14-5-6-14/h2-4,7-14,26H,5-6H2,1H3,(H,28,31)

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InChIKey

InChI 1.03NDLIIFSQAHMVOB-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5set:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nn1C)c2ccccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5, micromolar IC50=>1.66968

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