JAQ

4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine

Created:	2022-04-25
Last modified:	2023-06-07

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1 entries where JAQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	0
Bond Count	70
Aromatic Bond Count	23

2D diagram of JAQ

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Chemical Component Summary
Name	4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
Systematic Name (OpenEye OEToolkits)	4-(4-azanylpyrimidin-2-yl)-~{N}-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
Formula	C₂₇ H₃₁ N₇ S
Molecular Weight	485.647
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1CCN(CC1)CCc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)c4ccc(cc4)CCN5CCN(CC5)C
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)CCc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)c4ccc(cc4)CCN5CCN(CC5)C
InChI	InChI	1.06	InChI=1S/C27H31N7S/c1-19-3-6-22(21-7-4-20(5-8-21)10-12-34-15-13-33(2)14-16-34)17-23(19)30-27-31-24(18-35-27)26-29-11-9-25(28)32-26/h3-9,11,17-18H,10,12-16H2,1-2H3,(H,30,31)(H2,28,29,32)
InChIKey	InChI	1.06	YEHUGDAOBVLFAB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168268158

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.