About 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-formyl-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride
1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-formyl-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride (PubChem CID 159234448) has the molecular formula C138H164ClF12N27O4S4
and a molecular weight of 2656.71 g/mol. Its IUPAC name is 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-formyl-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride.
Frequently Asked Questions
What is the IUPAC name of 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-formyl-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride?
The IUPAC name of 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-formyl-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride (CID 159234448) is 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-formyl-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride.
What is the SMILES notation for 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-formyl-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride?
The canonical SMILES for 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-formyl-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride is C.C.CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(CC(C)=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(N)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)OC(C)(C)C)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(NC2CCNCC2)c2cc(CC(F)(F)F)sc2n1.Cc1c(C=O)ccc2c1cc(C#N)n2CC12CC(N)(C1)C2.Cl.
What is the InChIKey of 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-formyl-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride?
The InChIKey is QPNGMJAZFVKBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N7O2S.C35H39F3N6OS.C32H36F3N7S.C17H17N3O.C15H19F3N4S.2CH4.ClH/c1-6-30-43-31(28-14-26(15-37(38,39)40)50-32(28)44-30)42-24-9-11-46(12-10-24)17-23-7-8-29-27(22(23)2)13-25(16-41)47(29)21-35-18-36(19-35,20-35)45-33(48)49-34(3,4)5;1-4-30-41-31(28-12-26(14-35(36,37)38)46-32(28)42-30)40-24-7-9-43(10-8-24)16-23-5-6-29-27(22(23)3)11-25(15-39)44(29)20-34-17-33(18-34,19-34)13-21(2)45;1-3-27-39-28(25-11-23(12-32(33,34)35)43-29(25)40-27)38-21-6-8-41(9-7-21)14-20-4-5-26-24(19(20)2)10-22(13-36)42(26)18-30-15-31(37,16-30)17-30;1-11-12(6-21)2-3-15-14(11)4-13(5-18)20(15)10-16-7-17(19,8-16)9-16;1-2-12-21-13(20-9-3-5-19-6-4-9)11-7-10(8-15(16,17)18)23-14(11)22-12;;;/h7-8,13-14,24H,6,9-12,15,17-21H2,1-5H3,(H,45,48)(H,42,43,44);5-6,11-12,24H,4,7-10,13-14,16-20H2,1-3H3,(H,40,41,42);4-5,10-11,21H,3,6-9,12,14-18,37H2,1-2H3,(H,38,39,40);2-4,6H,7-10,19H2,1H3;7,9,19H,2-6,8H2,1H3,(H,20,21,22);2*1H4;1H.
What are the key properties of 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-formyl-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride?
1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-formyl-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride has a molecular weight of 2656.71 g/mol, XLogP of 29.92, 34 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile;1-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]-5-formyl-4-methylindole-2-carbonitrile;tert-butyl N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate;2-ethyl-N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[[3-(2-oxopropyl)-1-bicyclo[1.1.1]pentanyl]methyl]indole-2-carbonitrile;methane;hydrochloride is sourced from PubChem (CID 159234448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).