Chemical Components in the PDB

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KE6 : Summary

Code

KE6

One-letter code

X

Molecule name

6-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methyl-N-[1-(propan-2-yl)-1H-pyrazol-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.7 6-methyl-~{N}-(1-propan-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

Formula

C17 H19 N7 O

Formal charge

0

Molecular weight

337.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc2cncnc2)n1
SMILES CACTVS 3.385 CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc3cncnc3)n1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(n1)C(=O)Nc2ccn(n2)C(C)C)Nc3cncnc3
Canonical SMILES CACTVS 3.385 CC(C)n1ccc(NC(=O)c2nc(C)ccc2Nc3cncnc3)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(n1)C(=O)Nc2ccn(n2)C(C)C)Nc3cncnc3

IUPAC InChI

InChI=1S/C17H19N7O/c1-11(2)24-7-6-15(23-24)22-17(25)16-14(5-4-12(3)20-16)21-13-8-18-10-19-9-13/h4-11,21H,1-3H3,(H,22,23,25)

IUPAC InChI key

STOYVUDXBUTBHU-UHFFFAOYSA-N
KE6

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-03

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned