1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one

C262H285F5N58O53S4 — CID 160963393

IUPAC1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one
SMILESC1=Cc2c(cccc2Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)C1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)c1.CC(=O)Cc1cc(C(F)(F)F)ccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.CC(=O)Cc1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.CCC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ncc12.CN([C@@H]1CCC[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2sccc12)S(C)(=O)=O.CN([C@@H]1c2ccccc2C[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12)S(C)(=O)=O.CN(c1cnccc1CNc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ncc12)S(C)(=O)=O.c1cc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)c2[nH]ccc2c1
InChIInChI=1S/C28H32N6O7S.C27H27F3N6O5.2C27H30N6O5.C26H27FN6O5.C26H26FN3O5.C26H26N6O4.C25H30N8O6S.C25H25N7O4.C25H32N4O7S2/c1-34(42(2,35)36)25-20-6-4-3-5-18(20)15-23(25)41-27-24-26(30-17-29-24)32-28(33-27)31-19-7-8-21-22(16-19)40-14-12-38-10-9-37-11-13-39-21;1-16(37)12-17-13-18(27(28,29)30)2-4-20(17)34-25-23-24(32-15-31-23)35-26(36-25)33-19-3-5-21-22(14-19)41-11-9-39-7-6-38-8-10-40-21;1-17-3-5-21(19(13-17)14-18(2)34)31-26-24-25(29-16-28-24)32-27(33-26)30-20-4-6-22-23(15-20)38-12-10-36-8-7-35-9-11-37-22;1-2-20(34)15-18-5-3-4-6-22(18)30-25-21-17-28-33-26(21)32-27(31-25)29-19-7-8-23-24(16-19)38-14-12-36-10-9-35-11-13-37-23;1-16(34)12-17-13-18(27)2-4-20(17)31-25-23-24(29-15-28-23)32-26(33-25)30-19-3-5-21-22(14-19)38-11-9-36-7-6-35-8-10-37-21;1-2-21(31)15-18-4-3-5-19(14-18)25-22(27)17-28-26(30-25)29-20-6-7-23-24(16-20)35-13-11-33-9-8-32-10-12-34-23;1-3-17-4-2-6-20(19(17)5-1)30-25-23-24(28-16-27-23)31-26(32-25)29-18-7-8-21-22(15-18)36-14-12-34-10-9-33-11-13-35-21;1-33(40(2,34)35)20-16-26-6-5-17(20)14-27-23-19-15-28-32-24(19)31-25(30-23)29-18-3-4-21-22(13-18)39-12-10-37-8-7-36-9-11-38-21;1-2-16-6-7-26-21(16)18(3-1)30-24-22-23(28-15-27-22)31-25(32-24)29-17-4-5-19-20(14-17)36-13-11-34-9-8-33-10-12-35-19;1-29(38(2,30)31)19-4-3-5-20(19)36-23-18-8-15-37-24(18)28-25(27-23)26-17-6-7-21-22(16-17)35-14-12-33-10-9-32-11-13-34-21/h3-8,16-17,23,25H,9-15H2,1-2H3,(H2,29,30,31,32,33);2-5,13-15H,6-12H2,1H3,(H3,31,32,33,34,35,36);3-6,13,15-16H,7-12,14H2,1-2H3,(H3,28,29,30,31,32,33);3-8,16-17H,2,9-15H2,1H3,(H3,28,29,30,31,32,33);2-5,13-15H,6-12H2,1H3,(H3,28,29,30,31,32,33);2-7,14,16-17H,1,8-13,15H2,(H,28,29,30);1-2,4-8,15-16H,3,9-14H2,(H3,27,28,29,30,31,32);3-6,13,15-16H,7-12,14H2,1-2H3,(H3,27,28,29,30,31,32);1-7,14-15,26H,8-13H2,(H3,27,28,29,30,31,32);6-8,15-16,19-20H,3-5,9-14H2,1-2H3,(H,26,27,28)/t23-,25-;;;;;;;;;19-,20-/m1........1/s1
InChIKeySXHIRIMFOZZMCC-FXOBTAEDSA-N
MW5317.77 g/mol
LogP38.00
Rot. Bonds58

About 1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one

1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one (PubChem CID 160963393) has the molecular formula C262H285F5N58O53S4 and a molecular weight of 5317.77 g/mol. Its IUPAC name is 1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one.

Molecular Properties

Compound Name1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one
PubChem CID160963393
Molecular FormulaC262H285F5N58O53S4
Molecular Weight5317.77 g/mol
Exact Mass5314.02
IUPAC Name1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one
SMILESC1=Cc2c(cccc2Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)C1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)c1.CC(=O)Cc1cc(C(F)(F)F)ccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.CC(=O)Cc1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.CCC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ncc12.CN([C@@H]1CCC[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2sccc12)S(C)(=O)=O.CN([C@@H]1c2ccccc2C[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12)S(C)(=O)=O.CN(c1cnccc1CNc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ncc12)S(C)(=O)=O.c1cc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)c2[nH]ccc2c1
InChIInChI=1S/C28H32N6O7S.C27H27F3N6O5.2C27H30N6O5.C26H27FN6O5.C26H26FN3O5.C26H26N6O4.C25H30N8O6S.C25H25N7O4.C25H32N4O7S2/c1-34(42(2,35)36)25-20-6-4-3-5-18(20)15-23(25)41-27-24-26(30-17-29-24)32-28(33-27)31-19-7-8-21-22(16-19)40-14-12-38-10-9-37-11-13-39-21;1-16(37)12-17-13-18(27(28,29)30)2-4-20(17)34-25-23-24(32-15-31-23)35-26(36-25)33-19-3-5-21-22(14-19)41-11-9-39-7-6-38-8-10-40-21;1-17-3-5-21(19(13-17)14-18(2)34)31-26-24-25(29-16-28-24)32-27(33-26)30-20-4-6-22-23(15-20)38-12-10-36-8-7-35-9-11-37-22;1-2-20(34)15-18-5-3-4-6-22(18)30-25-21-17-28-33-26(21)32-27(31-25)29-19-7-8-23-24(16-19)38-14-12-36-10-9-35-11-13-37-23;1-16(34)12-17-13-18(27)2-4-20(17)31-25-23-24(29-15-28-23)32-26(33-25)30-19-3-5-21-22(14-19)38-11-9-36-7-6-35-8-10-37-21;1-2-21(31)15-18-4-3-5-19(14-18)25-22(27)17-28-26(30-25)29-20-6-7-23-24(16-20)35-13-11-33-9-8-32-10-12-34-23;1-3-17-4-2-6-20(19(17)5-1)30-25-23-24(28-16-27-23)31-26(32-25)29-18-7-8-21-22(15-18)36-14-12-34-10-9-33-11-13-35-21;1-33(40(2,34)35)20-16-26-6-5-17(20)14-27-23-19-15-28-32-24(19)31-25(30-23)29-18-3-4-21-22(13-18)39-12-10-37-8-7-36-9-11-38-21;1-2-16-6-7-26-21(16)18(3-1)30-24-22-23(28-15-27-22)31-25(32-24)29-17-4-5-19-20(14-17)36-13-11-34-9-8-33-10-12-35-19;1-29(38(2,30)31)19-4-3-5-20(19)36-23-18-8-15-37-24(18)28-25(27-23)26-17-6-7-21-22(16-17)35-14-12-33-10-9-32-11-13-34-21/h3-8,16-17,23,25H,9-15H2,1-2H3,(H2,29,30,31,32,33);2-5,13-15H,6-12H2,1H3,(H3,31,32,33,34,35,36);3-6,13,15-16H,7-12,14H2,1-2H3,(H3,28,29,30,31,32,33);3-8,16-17H,2,9-15H2,1H3,(H3,28,29,30,31,32,33);2-5,13-15H,6-12H2,1H3,(H3,28,29,30,31,32,33);2-7,14,16-17H,1,8-13,15H2,(H,28,29,30);1-2,4-8,15-16H,3,9-14H2,(H3,27,28,29,30,31,32);3-6,13,15-16H,7-12,14H2,1-2H3,(H3,27,28,29,30,31,32);1-7,14-15,26H,8-13H2,(H3,27,28,29,30,31,32);6-8,15-16,19-20H,3-5,9-14H2,1-2H3,(H,26,27,28)/t23-,25-;;;;;;;;;19-,20-/m1........1/s1
InChIKeySXHIRIMFOZZMCC-FXOBTAEDSA-N
XLogP38.00
TPSA1305.58 Ų
H-Bond Donors26
H-Bond Acceptors100
Rotatable Bonds58
Heavy Atoms382
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005317.77
LogP ≤ 538.00
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 10100

Analyze 1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one?
The IUPAC name of 1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one (CID 160963393) is 1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one.
What is the SMILES notation for 1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one?
The canonical SMILES for 1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one is C1=Cc2c(cccc2Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)C1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)c1.CC(=O)Cc1cc(C(F)(F)F)ccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.CC(=O)Cc1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.CCC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ncc12.CN([C@@H]1CCC[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2sccc12)S(C)(=O)=O.CN([C@@H]1c2ccccc2C[C@H]1Oc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12)S(C)(=O)=O.CN(c1cnccc1CNc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2[nH]ncc12)S(C)(=O)=O.c1cc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)c2[nH]ccc2c1.
What is the InChIKey of 1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one?
The InChIKey is SXHIRIMFOZZMCC-FXOBTAEDSA-N. The full InChI is InChI=1S/C28H32N6O7S.C27H27F3N6O5.2C27H30N6O5.C26H27FN6O5.C26H26FN3O5.C26H26N6O4.C25H30N8O6S.C25H25N7O4.C25H32N4O7S2/c1-34(42(2,35)36)25-20-6-4-3-5-18(20)15-23(25)41-27-24-26(30-17-29-24)32-28(33-27)31-19-7-8-21-22(16-19)40-14-12-38-10-9-37-11-13-39-21;1-16(37)12-17-13-18(27(28,29)30)2-4-20(17)34-25-23-24(32-15-31-23)35-26(36-25)33-19-3-5-21-22(14-19)41-11-9-39-7-6-38-8-10-40-21;1-17-3-5-21(19(13-17)14-18(2)34)31-26-24-25(29-16-28-24)32-27(33-26)30-20-4-6-22-23(15-20)38-12-10-36-8-7-35-9-11-37-22;1-2-20(34)15-18-5-3-4-6-22(18)30-25-21-17-28-33-26(21)32-27(31-25)29-19-7-8-23-24(16-19)38-14-12-36-10-9-35-11-13-37-23;1-16(34)12-17-13-18(27)2-4-20(17)31-25-23-24(29-15-28-23)32-26(33-25)30-19-3-5-21-22(14-19)38-11-9-36-7-6-35-8-10-37-21;1-2-21(31)15-18-4-3-5-19(14-18)25-22(27)17-28-26(30-25)29-20-6-7-23-24(16-20)35-13-11-33-9-8-32-10-12-34-23;1-3-17-4-2-6-20(19(17)5-1)30-25-23-24(28-16-27-23)31-26(32-25)29-18-7-8-21-22(15-18)36-14-12-34-10-9-33-11-13-35-21;1-33(40(2,34)35)20-16-26-6-5-17(20)14-27-23-19-15-28-32-24(19)31-25(30-23)29-18-3-4-21-22(13-18)39-12-10-37-8-7-36-9-11-38-21;1-2-16-6-7-26-21(16)18(3-1)30-24-22-23(28-15-27-22)31-25(32-24)29-17-4-5-19-20(14-17)36-13-11-34-9-8-33-10-12-35-19;1-29(38(2,30)31)19-4-3-5-20(19)36-23-18-8-15-37-24(18)28-25(27-23)26-17-6-7-21-22(16-17)35-14-12-33-10-9-32-11-13-34-21/h3-8,16-17,23,25H,9-15H2,1-2H3,(H2,29,30,31,32,33);2-5,13-15H,6-12H2,1H3,(H3,31,32,33,34,35,36);3-6,13,15-16H,7-12,14H2,1-2H3,(H3,28,29,30,31,32,33);3-8,16-17H,2,9-15H2,1H3,(H3,28,29,30,31,32,33);2-5,13-15H,6-12H2,1H3,(H3,28,29,30,31,32,33);2-7,14,16-17H,1,8-13,15H2,(H,28,29,30);1-2,4-8,15-16H,3,9-14H2,(H3,27,28,29,30,31,32);3-6,13,15-16H,7-12,14H2,1-2H3,(H3,27,28,29,30,31,32);1-7,14-15,26H,8-13H2,(H3,27,28,29,30,31,32);6-8,15-16,19-20H,3-5,9-14H2,1-2H3,(H,26,27,28)/t23-,25-;;;;;;;;;19-,20-/m1........1/s1.
What are the key properties of 1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one?
1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one has a molecular weight of 5317.77 g/mol, XLogP of 38.00, 58 rotatable bonds, 26 hydrogen bond donors, and 100 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;1-[3-[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]phenyl]but-3-en-2-one;6-N-(1H-inden-4-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;6-N-(1H-indol-7-yl)-2-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-7H-purine-2,6-diamine;1-[5-methyl-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propan-2-one;N-methyl-N-[(1R,2R)-2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]oxy]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide;N-methyl-N-[4-[[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]-3-pyridinyl]methanesulfonamide;N-methyl-N-[(1R,2R)-2-[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)thieno[2,3-d]pyrimidin-4-yl]oxycyclopentyl]methanesulfonamide;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-one;1-[2-[[6-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]butan-2-one is sourced from PubChem (CID 160963393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).