About 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-methoxy-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[[1-(trifluoromethyl)cyclobutyl]methylamino]quinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one
6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-methoxy-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[[1-(trifluoromethyl)cyclobutyl]methylamino]quinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (PubChem CID 157221126) has the molecular formula C137H146Cl4F7N29O4S2
and a molecular weight of 2601.81 g/mol. Its IUPAC name is 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-methoxy-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[[1-(trifluoromethyl)cyclobutyl]methylamino]quinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one.
Frequently Asked Questions
What is the IUPAC name of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-methoxy-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[[1-(trifluoromethyl)cyclobutyl]methylamino]quinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?
The IUPAC name of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-methoxy-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[[1-(trifluoromethyl)cyclobutyl]methylamino]quinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one (CID 157221126) is 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-methoxy-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[[1-(trifluoromethyl)cyclobutyl]methylamino]quinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-methoxy-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[[1-(trifluoromethyl)cyclobutyl]methylamino]quinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-methoxy-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[[1-(trifluoromethyl)cyclobutyl]methylamino]quinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3ccc(OC)nc3C)cc2c1NCC(C)(C)C.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)F)CC4)NN3)c3cccc4c(=O)n(C)ccc34)cc2c1NCC1(C(F)(F)F)CCC1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4CCN(C(C)(C)C)CC4)NN3)c3csc4c3CCN(C3COC3)C4)cc2c1N[C@H](C)c1ccccc1.C#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3csc4c3CCN(C3COC3)C4)cc2c1N[C@H](C)c1ccccc1.
What is the InChIKey of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-methoxy-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[[1-(trifluoromethyl)cyclobutyl]methylamino]quinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?
The InChIKey is ASZSEGVMANQFEO-SWBBAZMQSA-N. The full InChI is InChI=1S/C41H49ClN8OS.C34H31ClF5N7O.C32H32ClN7OS.C30H34ClF2N7O/c1-6-27-20-43-39-33(38(27)44-26(2)28-10-8-7-9-11-28)18-29(19-35(39)42)45-40(34-25-52-37-22-48(15-14-32(34)37)31-23-51-24-31)36-21-50(47-46-36)30-12-16-49(17-13-30)41(3,4)5;1-3-19-16-41-28-24(27(19)42-18-32(9-5-10-32)34(38,39)40)14-20(15-25(28)35)43-29(26-17-47(45-44-26)33(11-12-33)31(36)37)22-6-4-7-23-21(22)8-13-46(2)30(23)48;1-3-20-13-34-31-25(30(20)36-19(2)21-7-5-4-6-8-21)11-22(12-27(31)33)37-32(28-14-35-39-38-28)26-18-42-29-15-40(10-9-24(26)29)23-16-41-17-23;1-7-18-14-34-26-21(25(18)35-16-29(3,4)5)12-19(13-22(26)31)37-27(20-8-9-24(41-6)36-17(20)2)23-15-40(39-38-23)30(10-11-30)28(32)33/h1,7-11,18-21,25-26,30-31,40,45-47H,12-17,22-24H2,2-5H3,(H,43,44);1,4,6-8,13-17,29,31,43-45H,5,9-12,18H2,2H3,(H,41,42);1,4-8,11-14,18-19,23,32,35,37-39H,9-10,15-17H2,2H3,(H,34,36);1,8-9,12-15,27-28,37-39H,10-11,16H2,2-6H3,(H,34,35)/t26-,40+;29-;19-,32+;27-/m1010/s1.
What are the key properties of 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-methoxy-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[[1-(trifluoromethyl)cyclobutyl]methylamino]quinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one?
6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-methoxy-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[[1-(trifluoromethyl)cyclobutyl]methylamino]quinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one has a molecular weight of 2601.81 g/mol, XLogP of 26.05, 35 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(S)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-8-chloro-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;8-chloro-6-N-[(S)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(6-methoxy-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine;8-chloro-6-N-[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]-3-ethynyl-4-N-[(1R)-1-phenylethyl]quinoline-4,6-diamine;5-[(S)-[[8-chloro-3-ethynyl-4-[[1-(trifluoromethyl)cyclobutyl]methylamino]quinolin-6-yl]amino]-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 157221126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).