Chemical Components in the PDB

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5CP : Summary

Code

5CP

One-letter code

X

Molecule name

[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile

Systematic names

ProgramVersionName
ACDLabs 10.04 [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(methylamino)pyrimidin-2-yl}amino)phenyl]acetonitrile
OpenEye OEToolkits 1.5.0 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-methylamino-pyrimidin-2-yl]amino]phenyl]ethanenitrile

Formula

C19 H20 N8

Formal charge

0

Molecular weight

360.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#CCc1ccc(cc1)Nc2nc(NC)cc(n2)Nc3nnc(c3)C4CC4
SMILES CACTVS 3.341 CNc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc(CC#N)cc4)n1
SMILES OpenEye OEToolkits 1.5.0 CNc1cc(nc(n1)Nc2ccc(cc2)CC#N)Nc3cc([nH]n3)C4CC4
Canonical SMILES CACTVS 3.341 CNc1cc(Nc2cc([nH]n2)C3CC3)nc(Nc4ccc(CC#N)cc4)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 CNc1cc(nc(n1)Nc2ccc(cc2)CC#N)Nc3cc([nH]n3)C4CC4

IUPAC InChI

InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)

IUPAC InChI key

MFMSRHREFZCFSN-UHFFFAOYSA-N
5CP

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned