J5U

2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine

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

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1 entries where J5U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	76
Chiral Atom Count	0
Bond Count	80
Aromatic Bond Count	23

2D diagram of J5U

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Chemical Component Summary
Name	2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
Systematic Name (OpenEye OEToolkits)	2-[2-[[2-methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
Formula	C₂₉ H₃₇ N₉ S
Molecular Weight	543.729
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)nc4
SMILES	OpenEye OEToolkits	2.0.7	CCCN(c1cc(ccc1C)c2ccc(nc2)CCN3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N
Canonical SMILES	CACTVS	3.385	CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)nc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCN(c1cc(ccc1C)c2ccc(nc2)CCN3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N
InChI	InChI	1.06	InChI=1S/C29H37N9S/c1-4-10-38(29-33-24(19-39-29)28-34-26(30)17-27(31)35-28)25-16-21(6-5-20(25)2)22-7-8-23(32-18-22)9-11-37-14-12-36(3)13-15-37/h5-8,16-19H,4,9-15H2,1-3H3,(H4,30,31,34,35)
InChIKey	InChI	1.06	YNFSLZUCOOMOSV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168268160

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