QS0

N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

Created:	2022-11-14
Last modified:	2024-01-10

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2 entries where QS0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	22

2D diagram of QS0

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Chemical Component Summary
Name	N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
Systematic Name (OpenEye OEToolkits)	~{N}-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
Formula	C₂₄ H₂₇ N₇ O
Molecular Weight	429.517
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc(ccc1Nc2nccc(n2)c3cn(C)c4cnccc34)N5CCN(C)CC5
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c2c1cncc2)c3ccnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)C
Canonical SMILES	CACTVS	3.385	COc1cc(ccc1Nc2nccc(n2)c3cn(C)c4cnccc34)N5CCN(C)CC5
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c2c1cncc2)c3ccnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)C
InChI	InChI	1.06	InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
InChIKey	InChI	1.06	ZYVXTMKTGDARKR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3421968
PubChem	72716071
ChEMBL	CHEMBL3421968

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.