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- ChemComp-IJD: 6-cyclopropyl-N-{1-[2-(dimethylamino)ethyl]-3-(pyridin-2-yl)-1H-p... -

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Basic information

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

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Chemical information

Composition
Formula: C25H27N9O / Number of atoms: 62 / Formula weight: 469.542 / Formal charge: 0
Others

5sf4

Type: non-polymer / PDB classification: HETAIN / Three letter code: IJD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SF4
History
Create componentJan 26, 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 12.01CN(C)CCn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)c1ccccn1
CACTVS 3.385CN(C)CCn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
OpenEye OEToolkits 2.0.7CN(C)CCn1c(cc(n1)c2ccccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

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SMILES CANONICAL

CACTVS 3.385CN(C)CCn1nc(cc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5
OpenEye OEToolkits 2.0.7CN(C)CCn1c(cc(n1)c2ccccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

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InChI

InChI 1.03InChI=1S/C25H27N9O/c1-33(2)11-12-34-23(13-22(32-34)20-5-3-4-10-28-20)31-25(35)24-21(29-18-14-26-16-27-15-18)9-8-19(30-24)17-6-7-17/h3-5,8-10,13-17,29H,6-7,11-12H2,1-2H3,(H,31,35)

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InChIKey

InChI 1.03YQBHCXNSRTWRPM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-cyclopropyl-N-{1-[2-(dimethylamino)ethyl]-3-(pyridin-2-yl)-1H-pyrazol-5-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.76-cyclopropyl-~{N}-[2-[2-(dimethylamino)ethyl]-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-5sf4:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(cc(nn1CCN(C)C)c2ccccn2)NC(c3nc(ccc3Nc4cncnc4)C5CC5)=O, micromolar IC50=0.001046

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