1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-D]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile (Q27456350)

SCHEMBL16090592 (English)

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

19 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₆H₂₇F₃N₆O₂S

1 reference

SCHEMBL16090592 (English)

19 October 2016

canonical SMILES

C1CN(CCC1NC2=C3C=C(SC3=NC=N2)CC(F)(F)F)CC4=CC5=C(C=C4)N(C(=C5)C#N)CC(CO)O

1 reference

SCHEMBL16090592 (English)

19 October 2016

isomeric SMILES

C1CN(CCC1NC2=C3C=C(SC3=NC=N2)CC(F)(F)F)CC4=CC5=C(C=C4)N(C(=C5)C#N)C[C@H](CO)O

1 reference

SCHEMBL16090592 (English)

InChI=1S/C26H27F3N6O2S/c27-26(28,29)10-21-9-22-24(31-15-32-25(22)38-21)33-18-3-5-34(6-4-18)12-16-1-2-23-17(7-16)8-19(11-30)35(23)13-20(37)14-36/h1-2,7-9,15,18,20,36-37H,3-6,10,12-14H2,(H,31,32,33)/t20-/m1/s1

19 October 2016

Identifiers

InChI

1 reference

SCHEMBL16090592 (English)

KCTFIWDZXROTJT-HXUWFJFHSA-N

19 October 2016

InChIKey

1 reference

SCHEMBL16090592 (English)

19 October 2016

1 reference

SCHEMBL16090592 (English)

19 October 2016

1 reference

0 references

1 reference

5DB0 (English)