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- ChemComp-1TR: 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1TR
NameName: 4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine

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Chemical information

Composition
Formula: C20H19FN6 / Number of atoms: 46 / Formula weight: 362.403 / Formal charge: 0
Others

4oxj
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1TR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OXJ
History
Create componentFeb 14, 2014
Modify descriptorSep 5, 2014
Initial releaseMar 4, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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 12.01Fc4ccc(c1nc3cc(ccn3c1c2nc(ncc2)N)CN(C)C)cc4
CACTVS 3.385CN(C)Cc1ccn2c(c1)nc(c3ccc(F)cc3)c2c4ccnc(N)n4
OpenEye OEToolkits 1.9.2CN(C)Cc1ccn2c(c1)nc(c2c3ccnc(n3)N)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385CN(C)Cc1ccn2c(c1)nc(c3ccc(F)cc3)c2c4ccnc(N)n4
OpenEye OEToolkits 1.9.2CN(C)Cc1ccn2c(c1)nc(c2c3ccnc(n3)N)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C20H19FN6/c1-26(2)12-13-8-10-27-17(11-13)25-18(14-3-5-15(21)6-4-14)19(27)16-7-9-23-20(22)24-16/h3-11H,12H2,1-2H3,(H2,22,23,24)

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InChIKey

InChI 1.03HEPQZLAAWOEYMZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
OpenEye OEToolkits 1.9.24-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-5fet:
Crystal Structure of PVX_084705 in presence of Compound 2

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