L0N

~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide

Created:	2019-07-09
Last modified:	2019-10-16

Find Related PDB Entry
1 entries where L0N is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	74
Chiral Atom Count	0
Bond Count	78
Aromatic Bond Count	22

2D diagram of L0N

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
Formula	C₃₀ H₃₆ N₆ O₂
Molecular Weight	512.646
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OCC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1cccc(c1)c2c3c([nH]c2c4ccc(cc4)N5CCN(CC5)C)ncnc3OCC(C)C
Canonical SMILES	CACTVS	3.385	CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OCC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1cccc(c1)c2c3c([nH]c2c4ccc(cc4)N5CCN(CC5)C)ncnc3OCC(C)C
InChI	InChI	1.03	InChI=1S/C30H36N6O2/c1-5-25(37)33-23-8-6-7-22(17-23)26-27-29(31-19-32-30(27)38-18-20(2)3)34-28(26)21-9-11-24(12-10-21)36-15-13-35(4)14-16-36/h6-12,17,19-20H,5,13-16,18H2,1-4H3,(H,33,37)(H,31,32,34)
InChIKey	InChI	1.03	GYFHWHMKICJOJM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	139210951

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.