JCM

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

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

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1 entries where JCM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	0
Bond Count	79
Aromatic Bond Count	23

2D diagram of JCM

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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]-N-propyl-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]-~{N}-propyl-1,3-thiazol-2-amine
Formula	C₃₀ H₃₇ N₇ S
Molecular Weight	527.727
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCN(c1scc(n1)c2nccc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)cc4
SMILES	OpenEye OEToolkits	2.0.7	CCCN(c1cc(ccc1C)c2ccc(cc2)CCN3CCN(CC3)C)c4nc(cs4)c5nccc(n5)N
Canonical SMILES	CACTVS	3.385	CCCN(c1scc(n1)c2nccc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCN(c1cc(ccc1C)c2ccc(cc2)CCN3CCN(CC3)C)c4nc(cs4)c5nccc(n5)N
InChI	InChI	1.06	InChI=1S/C30H37N7S/c1-4-14-37(30-33-26(21-38-30)29-32-13-11-28(31)34-29)27-20-25(8-5-22(27)2)24-9-6-23(7-10-24)12-15-36-18-16-35(3)17-19-36/h5-11,13,20-21H,4,12,14-19H2,1-3H3,(H2,31,32,34)
InChIKey	InChI	1.06	QNERPEQPKFYEGH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168268159

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