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6BF : Summary

Code

6BF

One-letter code

X

Molecule name

1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine
OpenEye OEToolkits 2.0.4 1-methyl-4-[4-[4-[3-(piperidin-4-ylmethoxy)pyridin-4-yl]pyrazol-1-yl]phenyl]piperazine

Formula

C25 H32 N6 O

Formal charge

0

Molecular weight

432.561 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2ncc(OCC1CCNCC1)c(c2)c3cn(nc3)c4ccc(cc4)N5CCN(CC5)C
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5
SMILES OpenEye OEToolkits 2.0.4 CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5
Canonical SMILES OpenEye OEToolkits 2.0.4 CN1CCN(CC1)c2ccc(cc2)n3cc(cn3)c4ccncc4OCC5CCNCC5

IUPAC InChI

InChI=1S/C25H32N6O/c1-29-12-14-30(15-13-29)22-2-4-23(5-3-22)31-18-21(16-28-31)24-8-11-27-17-25(24)32-19-20-6-9-26-10-7-20/h2-5,8,11,16-18,20,26H,6-7,9-10,12-15,19H2,1H3

IUPAC InChI key

BLFBSGVUERKSST-UHFFFAOYSA-N
6BF

wwPDB Information

Atom count

64 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-01

Last modified at

2016-05-27

Status

Released

Obsoleted

Not Assigned