JCA

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

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

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1 entries where JCA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	0
Bond Count	71
Aromatic Bond Count	23

2D diagram of JCA

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Chemical Component Summary
Name	N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Formula	C₂₇ H₃₀ N₈ O S
Molecular Weight	514.645
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
InChI	InChI	1.06	InChI=1S/C27H30N8OS/c1-18-3-8-21(15-22(18)31-27-32-23(17-37-27)25-29-10-9-24(28)33-25)30-26(36)20-6-4-19(5-7-20)16-35-13-11-34(2)12-14-35/h3-10,15,17H,11-14,16H2,1-2H3,(H,30,36)(H,31,32)(H2,28,29,33)
InChIKey	InChI	1.06	SDIGAJDSJRTLLI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168268154

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