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- ChemComp-SD5: 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyrid... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SD5
NameName: 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

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Chemical information

Composition
Formula: C18H21F3N6O2 / Number of atoms: 50 / Formula weight: 410.394 / Formal charge: 0
Others

3sd5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SD5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SD5
History
Create componentJun 14, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / 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 12.01FC(F)(F)c1cc(ncc1c3nc(nc(N2CCOCC2)c3)N4CCOCC4)N
CACTVS 3.370Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 1.7.2c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 1.7.2c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)

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InChIKey

InChI 1.03CWHUFRVAEUJCEF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
OpenEye OEToolkits 1.7.25-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine

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PDB entries

Showing all 3 items

PDB-3sd5:
Crystal Structure of PI3K gamma with 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine

PDB-5m7e:
Tubulin-BKM120 complex

PDB-7r26:
PI3K delta in complex with SD5

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