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- ChemComp-PDY: N~7~-(4-ethoxyphenyl)-6-methyl-N~5~-[(3S)-piperidin-3-yl]pyrazolo... -

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Basic information

EntryDatabase: PDB chemical components / ID: PDY
NameName: N~7~-(4-ethoxyphenyl)-6-methyl-N~5~-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
Synonyms: {5-[((3S)(3-piperidyl))amino]-6-methyl(pyrazolo[1,5-a]pyrimidin-7-yl)}(4-ethoxyphenyl)amine

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Chemical information

Composition
Formula: C20H26N6O / Number of atoms: 53 / Formula weight: 366.46 / Formal charge: 0
Others

3a2c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PDY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A2C
History
Create componentMay 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04n3c(NC1CCCNC1)c(c(Nc2ccc(OCC)cc2)n4nccc34)C
CACTVS 3.341CCOc1ccc(Nc2n3nccc3nc(N[CH]4CCCNC4)c2C)cc1
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)Nc2c(c(nc3n2ncc3)NC4CCCNC4)C

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SMILES CANONICAL

CACTVS 3.341CCOc1ccc(Nc2n3nccc3nc(N[C@H]4CCCNC4)c2C)cc1
OpenEye OEToolkits 1.5.0CCOc1ccc(cc1)Nc2c(c(nc3n2ncc3)N[C@H]4CCCNC4)C

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InChI

InChI 1.03InChI=1S/C20H26N6O/c1-3-27-17-8-6-15(7-9-17)24-20-14(2)19(23-16-5-4-11-21-13-16)25-18-10-12-22-26(18)20/h6-10,12,16,21,24H,3-5,11,13H2,1-2H3,(H,23,25)/t16-/m0/s1

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InChIKey

InChI 1.03WJOUGMPFYANZMI-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~7~-(4-ethoxyphenyl)-6-methyl-N~5~-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
OpenEye OEToolkits 1.5.0N'-(4-ethoxyphenyl)-6-methyl-N-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

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PDB entries

Showing all 2 items

PDB-3a2c:
Crystal structure of a pyrazolopyrimidine inhibitor complex bound to MAPKAP Kinase-2 (MK2)

PDB-3wbl:
Crystal structure of CDK2 in complex with pyrazolopyrimidine inhibitor

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