Chemical Components in the PDB

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89I : Summary

Code

89I

One-letter code

X

Molecule name

5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[4-(dimethylamino)phenyl]-6-[(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine
OpenEye OEToolkits 1.5.0 5-(4-dimethylaminophenyl)-6-[2-(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine

Formula

C23 H24 N6 O

Formal charge

0

Molecular weight

400.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n3cc(C#Cc2ncnc(N)c2c1ccc(N(C)C)cc1)ccc3N4CCOCC4
SMILES CACTVS 3.341 CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N4CCOCC4
SMILES OpenEye OEToolkits 1.5.0 CN(C)c1ccc(cc1)c2c(ncnc2N)C#Cc3ccc(nc3)N4CCOCC4
Canonical SMILES CACTVS 3.341 CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)c1ccc(cc1)c2c(ncnc2N)C#Cc3ccc(nc3)N4CCOCC4

IUPAC InChI

InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)

IUPAC InChI key

AINVOEOJEKKMKB-UHFFFAOYSA-N
89I

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned