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- ChemComp-QX1: 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: QX1
NameName: 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine

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Chemical information

Composition
Formula: C26H30N6O2 / Number of atoms: 64 / Formula weight: 458.555 / Formal charge: 0
Others

6vhg

Type: non-polymer / PDB classification: HETAIN / Three letter code: QX1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VHG
History
Create componentJan 10, 2020
Initial releaseFeb 26, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c24c(c1ccc(c(c1)OC)OC)cnn2c(c(c3ccccc3)c(n4)NC5CCN(C)CC5)N
CACTVS 3.385COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5
OpenEye OEToolkits 2.0.7CN1CCC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC)OC)N)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5
OpenEye OEToolkits 2.0.7CN1CCC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC)OC)N)c5ccccc5

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InChI

InChI 1.03InChI=1S/C26H30N6O2/c1-31-13-11-19(12-14-31)29-25-23(17-7-5-4-6-8-17)24(27)32-26(30-25)20(16-28-32)18-9-10-21(33-2)22(15-18)34-3/h4-10,15-16,19H,11-14,27H2,1-3H3,(H,29,30)

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InChIKey

InChI 1.03ZVVQDNWRXSSQDL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
OpenEye OEToolkits 2.0.73-(3,4-dimethoxyphenyl)-~{N}5-(1-methylpiperidin-4-yl)-6-phenyl-pyrazolo[1,5-a]pyrimidine-5,7-diamine

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PDB entries

Showing all 1 items

PDB-6vhg:
Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrazolo[1,5-a]pyrimidine inhibitor

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