0RT

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

Created:	2012-09-14
Last modified:	2012-10-05

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1 entries where 0RT 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 0RT

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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-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
Systematic Name (OpenEye OEToolkits)	4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidine
Formula	C₁₇ H₂₀ F₃ N₅ S₂
Molecular Weight	415.499
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Cc1sc2ncnc(c2c1)N4CCN(C3=NCC(S3)(C)C)CC4
SMILES	CACTVS	3.370	CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
SMILES	OpenEye OEToolkits	1.7.6	CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F)C
Canonical SMILES	CACTVS	3.370	CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F)C
InChI	InChI	1.03	InChI=1S/C17H20F3N5S2/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13/h7,10H,3-6,8-9H2,1-2H3
InChIKey	InChI	1.03	SFDROHXKTATJBI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3586090
PubChem	72201086
ChEMBL	CHEMBL3586090

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.