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- ChemComp-WP3: N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4... -

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Basic information

EntryDatabase: PDB chemical components / ID: WP3
NameName: N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide

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Chemical information

Composition
Formula: C20H18FN7O2 / Number of atoms: 48 / Formula weight: 407.401 / Formal charge: 0
Others

5sfe

Type: non-polymer / PDB classification: HETAIN / Three letter code: WP3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SFE
History
Create componentOct 10, 2022
Initial releaseOct 19, 2022
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1cccc(F)c1)N(C)C
CACTVS 3.385CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(F)c4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3n2)c4cccc(c4)F

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(F)c4
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3n2)c4cccc(c4)F

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InChI

InChI 1.06InChI=1S/C20H18FN7O2/c1-26(2)19(30)14-10-22-27(3)17(14)18(29)24-16-7-8-28-11-15(23-20(28)25-16)12-5-4-6-13(21)9-12/h4-11H,1-3H3,(H,23,24,25,29)

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InChIKey

InChI 1.06XMEJNTAYTXPCRY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~5~-[(2P,4S)-2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-N~4~,N~4~,1-trimethyl-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits 2.0.7~{N}3-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-~{N}4,~{N}4,2-trimethyl-pyrazole-3,4-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5sfe:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c2(nc1nc(cn1cc2)c3cc(ccc3)F)NC(c4c(cnn4C)C(N(C)C)=O)=O, micromolar IC50=0.011191

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