3XW

4-methyl-1-(1H-pyrazol-4-ylmethyl)-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:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count0
Bond Count72
Aromatic Bond Count25
2D diagram of 3XW
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Chemical Component Summary

Name4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
SynonymsMI-503
Systematic Name (OpenEye OEToolkits)4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
FormulaC28 H27 F3 N8 S
Molecular Weight564.628
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N#Cc2n(c1ccc(c(c1c2)C)CN5CCC(Nc3ncnc4sc(cc34)CC(F)(F)F)CC5)Cc6cnnc6
SMILESCACTVS3.385Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(Cc6c[nH]nc6)c(cc15)C#N
SMILESOpenEye OEToolkits1.9.2Cc1c(ccc2c1cc(n2Cc3c[nH]nc3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F
Canonical SMILESCACTVS3.385 Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(Cc6c[nH]nc6)c(cc15)C#N
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(ccc2c1cc(n2Cc3c[nH]nc3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F
InChIInChI1.03 InChI=1S/C28H27F3N8S/c1-17-19(2-3-25-23(17)8-21(11-32)39(25)14-18-12-35-36-13-18)15-38-6-4-20(5-7-38)37-26-24-9-22(10-28(29,30)31)40-27(24)34-16-33-26/h2-3,8-9,12-13,16,20H,4-7,10,14-15H2,1H3,(H,35,36)(H,33,34,37)
InChIKeyInChI1.03 DETOMBLLEOZTMZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3780822
PubChem 91667931
ChEMBL CHEMBL3780822