L0Q

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

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

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1 entries where L0Q is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	0
Bond Count	75
Aromatic Bond Count	22

2D diagram of L0Q

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Chemical Component Summary
Name	~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-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-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
Formula	C₂₉ H₃₄ N₆ O₂
Molecular Weight	498.619
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OC(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)ncnc3OC(C)C
Canonical SMILES	CACTVS	3.385	CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OC(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)ncnc3OC(C)C
InChI	InChI	1.03	InChI=1S/C29H34N6O2/c1-5-24(36)32-22-8-6-7-21(17-22)25-26-28(30-18-31-29(26)37-19(2)3)33-27(25)20-9-11-23(12-10-20)35-15-13-34(4)14-16-35/h6-12,17-19H,5,13-16H2,1-4H3,(H,32,36)(H,30,31,33)
InChIKey	InChI	1.03	WLQUQTHWWMACGB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	139210950

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.