58R

2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}aceta mide

Created:	2015-08-21
Last modified:	2020-06-05

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1 entries where 58R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	20

2D diagram of 58R

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Chemical Component Summary
Name	2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}aceta mide
Synonyms	MI-389
Systematic Name (OpenEye OEToolkits)	2-[2-cyano-5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethanamide
Formula	C₂₅ H₂₄ F₃ N₇ O S
Molecular Weight	527.565
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4ccc5n(c(cc5c4)C#N)CC(=O)N
SMILES	CACTVS	3.385	NC(=O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(=O)N)C#N
Canonical SMILES	CACTVS	3.385	NC(=O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(=O)N)C#N
InChI	InChI	1.03	InChI=1S/C25H24F3N7OS/c26-25(27,28)10-19-9-20-23(31-14-32-24(20)37-19)33-17-3-5-34(6-4-17)12-15-1-2-21-16(7-15)8-18(11-29)35(21)13-22(30)36/h1-2,7-9,14,17H,3-6,10,12-13H2,(H2,30,36)(H,31,32,33)
InChIKey	InChI	1.03	QILXUBJKJXLPJR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	90404695
ChEMBL	CHEMBL3781863

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