3XY

5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile

Created:	2014-12-08
Last modified:	2020-06-05

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1 entries where 3XY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	20

2D diagram of 3XY

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Chemical Component Summary
Name	5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
Synonyms	MI-136
Systematic Name (OpenEye OEToolkits)	5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
Formula	C₂₃ H₂₁ F₃ N₆ S
Molecular Weight	470.513
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc2nc1ccc(cc1c2)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5
SMILES	CACTVS	3.385	FC(F)(F)Cc1sc2ncnc(NC3CCN(CC3)Cc4ccc5[nH]c(cc5c4)C#N)c2c1
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N
Canonical SMILES	CACTVS	3.385	FC(F)(F)Cc1sc2ncnc(NC3CCN(CC3)Cc4ccc5[nH]c(cc5c4)C#N)c2c1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N
InChI	InChI	1.03	InChI=1S/C23H21F3N6S/c24-23(25,26)10-18-9-19-21(28-13-29-22(19)33-18)31-16-3-5-32(6-4-16)12-14-1-2-20-15(7-14)8-17(11-27)30-20/h1-2,7-9,13,16,30H,3-6,10,12H2,(H,28,29,31)
InChIKey	InChI	1.03	PSOJDGBGVBEYJX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3780497
PubChem	86297077
ChEMBL	CHEMBL3780497

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.