Chemical Components in the PDB

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CJ9 : Summary

Code

CJ9

One-letter code

X

Molecule name

N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine

Formula

C12 H19 N5

Formal charge

0

Molecular weight

233.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1nc(NC2CC2)cc(n1)N3CCCCC3
SMILES OpenEye OEToolkits 2.0.6 c1c(nc(nc1N2CCCCC2)N)NC3CC3
Canonical SMILES CACTVS 3.385 Nc1nc(NC2CC2)cc(n1)N3CCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(nc(nc1N2CCCCC2)N)NC3CC3

IUPAC InChI

InChI=1S/C12H19N5/c13-12-15-10(14-9-4-5-9)8-11(16-12)17-6-2-1-3-7-17/h8-9H,1-7H2,(H3,13,14,15,16)

IUPAC InChI key

KEJKDPAZBYTTRQ-UHFFFAOYSA-N
CJ9

wwPDB Information

Atom count

36 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-24

Last modified at

2020-10-23

Status

Released

Obsoleted

Not Assigned