Chemical Components in the PDB

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563 : Summary

Code

563

One-letter code

X

Molecule name

N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
OpenEye OEToolkits 1.9.2 N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide

Formula

C22 H26 N8 O2

Formal charge

0

Molecular weight

434.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(cc(Nc1cc(nn1)C)nc(n2)Oc3ccc(cc3)NC(=O)\C=C)N4CCN(CC4)C
SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4ccc(NC(=O)C=C)cc4)n2
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Oc4ccc(NC(=O)C=C)cc4)n2
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(n[nH]1)Nc2cc(nc(n2)Oc3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C

IUPAC InChI

InChI=1S/C22H26N8O2/c1-4-21(31)23-16-5-7-17(8-6-16)32-22-25-18(24-19-13-15(2)27-28-19)14-20(26-22)30-11-9-29(3)10-12-30/h4-8,13-14H,1,9-12H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)

IUPAC InChI key

YXACXIGVXNTPOC-UHFFFAOYSA-N
563

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-03

Last modified at

2015-08-28

Status

Released

Obsoleted

Not Assigned