J7W

N-[3-[[4-[4,6-bis(azanyl)pyrimidin-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 J7W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	0
Bond Count	73
Aromatic Bond Count	23

2D diagram of J7W

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Chemical Component Summary
Name	N-[3-[[4-[4,6-bis(azanyl)pyrimidin-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-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Formula	C₂₇ H₃₁ N₉ O S
Molecular Weight	529.66
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nc(N)cc(N)n5)c3
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Nc2nc(cs2)c3nc(cc(n3)N)N)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nc(N)cc(N)n5)c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Nc2nc(cs2)c3nc(cc(n3)N)N)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
InChI	InChI	1.06	InChI=1S/C27H31N9OS/c1-17-3-8-20(13-21(17)31-27-32-22(16-38-27)25-33-23(28)14-24(29)34-25)30-26(37)19-6-4-18(5-7-19)15-36-11-9-35(2)10-12-36/h3-8,13-14,16H,9-12,15H2,1-2H3,(H,30,37)(H,31,32)(H4,28,29,33,34)
InChIKey	InChI	1.06	AWHDUBFHMBQEJL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168268155

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