Chemical Components in the PDB

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SD5 : Summary

Code

SD5

One-letter code

X

Molecule name

5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
OpenEye OEToolkits 1.7.2 5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine

Formula

C18 H21 F3 N6 O2

Formal charge

0

Molecular weight

410.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1cc(ncc1c3nc(nc(N2CCOCC2)c3)N4CCOCC4)N
SMILES CACTVS 3.370 Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F
SMILES 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

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
SD5

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-14

Last modified at

2011-12-30

Status

Released

Obsoleted

Not Assigned