Chemical Components in the PDB

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JQY : Summary

Code

JQY

One-letter code

X

Molecule name

N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits 2.0.6 ~{N}-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-yl-imidazol-4-yl]pyrimidin-2-amine

Formula

C26 H27 F N6

Formal charge

0

Molecular weight

442.531 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(c3c(c1ccc(F)cc1)ncn3C2CCNCC2)ccnc(n4)Nc5ccc(c(C)c5)C
SMILES CACTVS 3.385 Cc1ccc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)cc1C
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
Canonical SMILES CACTVS 3.385 Cc1ccc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)cc1C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F

IUPAC InChI

InChI=1S/C26H27FN6/c1-17-3-8-21(15-18(17)2)31-26-29-14-11-23(32-26)25-24(19-4-6-20(27)7-5-19)30-16-33(25)22-9-12-28-13-10-22/h3-8,11,14-16,22,28H,9-10,12-13H2,1-2H3,(H,29,31,32)

IUPAC InChI key

OGDBBVMMKPWVLG-UHFFFAOYSA-N
JQY

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-18

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned