2Y8

(R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine

Created:	2014-04-10
Last modified:	2020-06-05

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1 entries where 2Y8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	17

2D diagram of 2Y8

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Chemical Component Summary
Name	(R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine
Synonyms	2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine
Systematic Name (OpenEye OEToolkits)	2-[(1R)-1-[2-[3-(2-fluoranylethoxy)-4-methoxy-phenyl]-5-methyl-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
Formula	C₁₉ H₂₂ F N₅ O₂ S₂
Molecular Weight	435.539
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)C(Sc3nc(N)cc(n3)N)C
SMILES	CACTVS	3.385	COc1ccc(cc1OCCF)c2sc(C)c(n2)[CH](C)Sc3nc(N)cc(N)n3
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)C(C)Sc3nc(cc(n3)N)N
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1OCCF)c2sc(C)c(n2)[C@@H](C)Sc3nc(N)cc(N)n3
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)[C@@H](C)Sc3nc(cc(n3)N)N
InChI	InChI	1.03	InChI=1S/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)/t11-/m1/s1
InChIKey	InChI	1.03	PLRSHXVGFPURIR-LLVKDONJSA-N

Related Resource References

Resource Name	Reference
PubChem	86223071

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.