59X

4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine

Created:	2015-08-27
Last modified:	2020-06-05

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1 entries where 59X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	10

2D diagram of 59X

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Chemical Component Summary
Name	4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine
Synonyms	MI-836
Systematic Name (OpenEye OEToolkits)	4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoranylethyl)thieno[2,3-d]pyrimidine
Formula	C₁₇ H₂₂ F N₅ S₂
Molecular Weight	379.518
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12sc(CCF)cc1c(ncn2)N3CCN(CC3)C=4SC(C)(C)CN=4
SMILES	CACTVS	3.385	CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CCF)cc34
SMILES	OpenEye OEToolkits	1.9.2	CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CCF)C
Canonical SMILES	CACTVS	3.385	CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CCF)cc34
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CCF)C
InChI	InChI	1.03	InChI=1S/C17H22FN5S2/c1-17(2)10-19-16(25-17)23-7-5-22(6-8-23)14-13-9-12(3-4-18)24-15(13)21-11-20-14/h9,11H,3-8,10H2,1-2H3
InChIKey	InChI	1.03	UOPVCDBELHDBLY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3613788
PubChem	91864570
ChEMBL	CHEMBL3613788

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.