58O

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

Created:	2015-08-21
Last modified:	2021-03-01

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1 entries where 58O is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	62
Aromatic Bond Count	20

2D diagram of 58O

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Chemical Component Summary
Name	6-methoxy-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-336
Systematic Name (OpenEye OEToolkits)	6-methoxy-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	C₂₄ H₂₃ F₃ N₆ O S
Molecular Weight	500.539
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5c(c4)cc(C#N)n5)OC
SMILES	CACTVS	3.385	COc1cc2[nH]c(cc2cc1CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)C#N
SMILES	OpenEye OEToolkits	1.9.2	COc1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N
Canonical SMILES	CACTVS	3.385	COc1cc2[nH]c(cc2cc1CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)C#N
Canonical SMILES	OpenEye OEToolkits	1.9.2	COc1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc([nH]2)C#N
InChI	InChI	1.03	InChI=1S/C24H23F3N6OS/c1-34-21-9-20-14(7-17(11-28)31-20)6-15(21)12-33-4-2-16(3-5-33)32-22-19-8-18(10-24(25,26)27)35-23(19)30-13-29-22/h6-9,13,16,31H,2-5,10,12H2,1H3,(H,29,30,32)
InChIKey	InChI	1.03	ZIAHUDJHXDVKDL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	90405035
ChEMBL	CHEMBL3780810

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