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- ChemComp-979: 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 979
NameName: 5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-D]pyrimidin-4-amine
Synonyms: FURANOPYRIDIMIDINE 1

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Chemical information

Composition
Formula: C24H25N5O / Number of atoms: 55 / Formula weight: 399.488 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 979 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 12, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / PubChem / 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 10.04n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5
CACTVS 3.341C1CN(CCN1)CCNc2ncnc3oc(c4ccccc4)c(c5ccccc5)c23
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CCNCC5

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SMILES CANONICAL

CACTVS 3.341C1CN(CCN1)CCNc2ncnc3oc(c4ccccc4)c(c5ccccc5)c23
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CCNCC5

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InChI

InChI 1.03InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)

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InChIKey

InChI 1.03PTILEOLOGGMFCS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.05,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[3,2-e]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-2of4:
crystal structure of furanopyrimidine 1 bound to lck

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