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SD5 : Summary
Code 
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SD5
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One-letter code 
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X
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Molecule name 
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5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
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Systematic names 
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Formula 
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C18 H21 F3 N6 O2
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Formal charge 
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0
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Molecular weight 
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410.394 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
FC(F)(F)c1cc(ncc1c3nc(nc(N2CCOCC2)c3)N4CCOCC4)N |
SMILES
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CACTVS |
3.370 |
Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.7.2 |
c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F |
Canonical SMILES
|
CACTVS |
3.370 |
Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F |
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IUPAC InChI  | InChI=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) |
IUPAC InChI key  | CWHUFRVAEUJCEF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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50 (29 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2011-06-14
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Last modified at 
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2011-12-30
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Status 
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Released
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Obsoleted 
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Not Assigned
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