Chemical Components in the PDB

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IEN : Summary

Code

IEN

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H18 N8 O

Formal charge

0

Molecular weight

398.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccnn1c1ncccc1)c1nc(ccc1Nc1cncnc1)C1CC1
SMILES CACTVS 3.385 O=C(Nc1ccnn1c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)n2c(ccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5
Canonical SMILES CACTVS 3.385 O=C(Nc1ccnn1c2ccccn2)c3nc(ccc3Nc4cncnc4)C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)n2c(ccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

IUPAC InChI

InChI=1S/C21H18N8O/c30-21(28-19-8-10-25-29(19)18-3-1-2-9-24-18)20-17(26-15-11-22-13-23-12-15)7-6-16(27-20)14-4-5-14/h1-3,6-14,26H,4-5H2,(H,28,30)

IUPAC InChI key

ICLOLUJQHKQENN-UHFFFAOYSA-N
IEN

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-25

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned