Chemical Components in the PDB

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052 : Summary

Code

052

One-letter code

X

Molecule name

N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
OpenEye OEToolkits 1.9.2 N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxy-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

Formula

C29 H32 N6 O3

Formal charge

0

Molecular weight

512.603 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3CCOCC3)cc(nc45)Oc6ccccc6
SMILES CACTVS 3.385 Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c3nc(cc4NCCN5CCOCC5)Oc6ccccc6
Canonical SMILES CACTVS 3.385 Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c3nc(cc4NCCN5CCOCC5)Oc6ccccc6

IUPAC InChI

InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)

IUPAC InChI key

AKGWVDBXMHMMSD-UHFFFAOYSA-N
052

wwPDB Information

Atom count

70 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-24

Last modified at

2016-04-22

Status

Released

Obsoleted

Not Assigned