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- ChemComp-FU5: 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: FU5
NameName: 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine

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Chemical information

Composition
Formula: C15H15ClF3N3O / Number of atoms: 38 / Formula weight: 345.747 / Formal charge: 0
Others

3r4n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FU5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R4N
History
Create componentMar 21, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01FC(F)(F)CCCOc1c(c(Cl)ccc1)c2nc(nc(c2)C)N
CACTVS 3.370Cc1cc(nc(N)n1)c2c(Cl)cccc2OCCCC(F)(F)F
OpenEye OEToolkits 1.7.0Cc1cc(nc(n1)N)c2c(cccc2Cl)OCCCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.370Cc1cc(nc(N)n1)c2c(Cl)cccc2OCCCC(F)(F)F
OpenEye OEToolkits 1.7.0Cc1cc(nc(n1)N)c2c(cccc2Cl)OCCCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H15ClF3N3O/c1-9-8-11(22-14(20)21-9)13-10(16)4-2-5-12(13)23-7-3-6-15(17,18)19/h2,4-5,8H,3,6-7H2,1H3,(H2,20,21,22)

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InChIKey

InChI 1.03SHQYMCWXQPPEMC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine
OpenEye OEToolkits 1.7.04-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methyl-pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-3r4n:
Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

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