J9I

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

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

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	67
Aromatic Bond Count	23

2D diagram of J9I

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Chemical Component Summary
Name	4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine
Systematic Name (OpenEye OEToolkits)	4-(4-azanylpyrimidin-2-yl)-~{N}-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine
Formula	C₂₆ H₂₉ N₇ S
Molecular Weight	471.62
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1CCN(CC1)Cc2ccc(cc2)c3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)c4ccc(cc4)CN5CCN(CC5)C
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)Cc2ccc(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)CN5CCN(CC5)C
InChI	InChI	1.06	InChI=1S/C26H29N7S/c1-18-3-6-21(20-7-4-19(5-8-20)16-33-13-11-32(2)12-14-33)15-22(18)29-26-30-23(17-34-26)25-28-10-9-24(27)31-25/h3-10,15,17H,11-14,16H2,1-2H3,(H,29,30)(H2,27,28,31)
InChIKey	InChI	1.06	NXMIBBNDQZPGDZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168268157

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.