N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one

C253H269F12N57O21 — CID 159782864

IUPACN-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one
SMILESC/C=C/C(=O)c1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(N)(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCN(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(OCCOC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(CCC45CCC(N)(CC4)CC5)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCN(CC4)CC5)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)c1
InChIInChI=1S/C29H33FN6O.C28H31FN6O2.2C27H29FN6O2.C25H28FN7O.C25H27FN6O3.C25H28FN5O5.C24H25FN6O2.C22H19F3N4O2.C21H20FN5O/c1-2-25(37)33-22-7-4-8-23(18-22)34-26-24(30)19-32-27(36-26)35-21-6-3-5-20(17-21)9-10-28-11-14-29(31,15-12-28)16-13-28;1-2-24(36)32-20-4-3-5-21(16-20)33-25-23(29)17-31-26(35-25)34-19-6-8-22(9-7-19)37-18-27-10-13-28(30,14-11-27)15-12-27;1-2-24(35)30-19-5-3-6-20(15-19)31-25-23(28)17-29-26(33-25)32-21-7-4-8-22(16-21)36-18-27-9-12-34(13-10-27)14-11-27;1-2-24(35)30-20-4-3-5-21(16-20)31-25-23(28)17-29-26(33-25)32-19-6-8-22(9-7-19)36-18-27-10-13-34(14-11-27)15-12-27;1-3-23(34)28-20-5-4-6-21(15-20)29-24-22(26)16-27-25(31-24)30-19-9-7-18(8-10-19)17-33-13-11-32(2)12-14-33;1-2-23(33)28-18-5-3-6-19(15-18)29-24-22(26)17-27-25(31-24)30-20-7-4-8-21(16-20)35-14-11-32-9-12-34-13-10-32;1-4-23(32)28-17-6-5-7-18(14-17)29-24-20(26)16-27-25(31-24)30-19-8-9-21(35-12-10-33-2)22(15-19)36-13-11-34-3;1-2-22(32)27-19-4-3-5-20(14-19)28-23-21(25)15-26-24(30-23)29-18-8-6-17(7-9-18)16-31-10-12-33-13-11-31;1-3-6-19(30)14-7-4-8-15(11-14)27-20-18(22(23,24)25)13-26-21(29-20)28-16-9-5-10-17(12-16)31-2;1-3-19(28)27(2)14-15-9-11-17(12-10-15)24-20-18(22)13-23-21(26-20)25-16-7-5-4-6-8-16/h2-8,17-19H,1,9-16,31H2,(H,33,37)(H2,32,34,35,36);2-9,16-17H,1,10-15,18,30H2,(H,32,36)(H2,31,33,34,35);2-8,15-17H,1,9-14,18H2,(H,30,35)(H2,29,31,32,33);2-9,16-17H,1,10-15,18H2,(H,30,35)(H2,29,31,32,33);3-10,15-16H,1,11-14,17H2,2H3,(H,28,34)(H2,27,29,30,31);2-8,15-17H,1,9-14H2,(H,28,33)(H2,27,29,30,31);4-9,14-16H,1,10-13H2,2-3H3,(H,28,32)(H2,27,29,30,31);2-9,14-15H,1,10-13,16H2,(H,27,32)(H2,26,28,29,30);3-13H,1-2H3,(H2,26,27,28,29);3-13H,1,14H2,2H3,(H2,23,24,25,26)/b;;;;;;;;6-3+;
InChIKeyNHOUMCNCYGZYLL-KLRXNQJDSA-N
MW4672.29 g/mol
LogP48.30
Rot. Bonds90

About N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one

N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one (PubChem CID 159782864) has the molecular formula C253H269F12N57O21 and a molecular weight of 4672.29 g/mol. Its IUPAC name is N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one.

Molecular Properties

Compound NameN-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one
PubChem CID159782864
Molecular FormulaC253H269F12N57O21
Molecular Weight4672.29 g/mol
Exact Mass4669.15
IUPAC NameN-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one
SMILESC/C=C/C(=O)c1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(N)(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCN(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(OCCOC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(CCC45CCC(N)(CC4)CC5)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCN(CC4)CC5)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)c1
InChIInChI=1S/C29H33FN6O.C28H31FN6O2.2C27H29FN6O2.C25H28FN7O.C25H27FN6O3.C25H28FN5O5.C24H25FN6O2.C22H19F3N4O2.C21H20FN5O/c1-2-25(37)33-22-7-4-8-23(18-22)34-26-24(30)19-32-27(36-26)35-21-6-3-5-20(17-21)9-10-28-11-14-29(31,15-12-28)16-13-28;1-2-24(36)32-20-4-3-5-21(16-20)33-25-23(29)17-31-26(35-25)34-19-6-8-22(9-7-19)37-18-27-10-13-28(30,14-11-27)15-12-27;1-2-24(35)30-19-5-3-6-20(15-19)31-25-23(28)17-29-26(33-25)32-21-7-4-8-22(16-21)36-18-27-9-12-34(13-10-27)14-11-27;1-2-24(35)30-20-4-3-5-21(16-20)31-25-23(28)17-29-26(33-25)32-19-6-8-22(9-7-19)36-18-27-10-13-34(14-11-27)15-12-27;1-3-23(34)28-20-5-4-6-21(15-20)29-24-22(26)16-27-25(31-24)30-19-9-7-18(8-10-19)17-33-13-11-32(2)12-14-33;1-2-23(33)28-18-5-3-6-19(15-18)29-24-22(26)17-27-25(31-24)30-20-7-4-8-21(16-20)35-14-11-32-9-12-34-13-10-32;1-4-23(32)28-17-6-5-7-18(14-17)29-24-20(26)16-27-25(31-24)30-19-8-9-21(35-12-10-33-2)22(15-19)36-13-11-34-3;1-2-22(32)27-19-4-3-5-20(14-19)28-23-21(25)15-26-24(30-23)29-18-8-6-17(7-9-18)16-31-10-12-33-13-11-31;1-3-6-19(30)14-7-4-8-15(11-14)27-20-18(22(23,24)25)13-26-21(29-20)28-16-9-5-10-17(12-16)31-2;1-3-19(28)27(2)14-15-9-11-17(12-10-15)24-20-18(22)13-23-21(26-20)25-16-7-5-4-6-8-16/h2-8,17-19H,1,9-16,31H2,(H,33,37)(H2,32,34,35,36);2-9,16-17H,1,10-15,18,30H2,(H,32,36)(H2,31,33,34,35);2-8,15-17H,1,9-14,18H2,(H,30,35)(H2,29,31,32,33);2-9,16-17H,1,10-15,18H2,(H,30,35)(H2,29,31,32,33);3-10,15-16H,1,11-14,17H2,2H3,(H,28,34)(H2,27,29,30,31);2-8,15-17H,1,9-14H2,(H,28,33)(H2,27,29,30,31);4-9,14-16H,1,10-13H2,2-3H3,(H,28,32)(H2,27,29,30,31);2-9,14-15H,1,10-13,16H2,(H,27,32)(H2,26,28,29,30);3-13H,1-2H3,(H2,26,27,28,29);3-13H,1,14H2,2H3,(H2,23,24,25,26)/b;;;;;;;;6-3+;
InChIKeyNHOUMCNCYGZYLL-KLRXNQJDSA-N
XLogP48.30
TPSA941.59 Ų
H-Bond Donors30
H-Bond Acceptors69
Rotatable Bonds90
Heavy Atoms343
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004672.29
LogP ≤ 548.30
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1069

Analyze N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one with MolForge

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What is the IUPAC name of N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one?
The IUPAC name of N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one (CID 159782864) is N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one.
What is the SMILES notation for N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one?
The canonical SMILES for N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one is C/C=C/C(=O)c1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCC(N)(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCN(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(OCCOC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(CCC45CCC(N)(CC4)CC5)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCN(CC4)CC5)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one?
The InChIKey is NHOUMCNCYGZYLL-KLRXNQJDSA-N. The full InChI is InChI=1S/C29H33FN6O.C28H31FN6O2.2C27H29FN6O2.C25H28FN7O.C25H27FN6O3.C25H28FN5O5.C24H25FN6O2.C22H19F3N4O2.C21H20FN5O/c1-2-25(37)33-22-7-4-8-23(18-22)34-26-24(30)19-32-27(36-26)35-21-6-3-5-20(17-21)9-10-28-11-14-29(31,15-12-28)16-13-28;1-2-24(36)32-20-4-3-5-21(16-20)33-25-23(29)17-31-26(35-25)34-19-6-8-22(9-7-19)37-18-27-10-13-28(30,14-11-27)15-12-27;1-2-24(35)30-19-5-3-6-20(15-19)31-25-23(28)17-29-26(33-25)32-21-7-4-8-22(16-21)36-18-27-9-12-34(13-10-27)14-11-27;1-2-24(35)30-20-4-3-5-21(16-20)31-25-23(28)17-29-26(33-25)32-19-6-8-22(9-7-19)36-18-27-10-13-34(14-11-27)15-12-27;1-3-23(34)28-20-5-4-6-21(15-20)29-24-22(26)16-27-25(31-24)30-19-9-7-18(8-10-19)17-33-13-11-32(2)12-14-33;1-2-23(33)28-18-5-3-6-19(15-18)29-24-22(26)17-27-25(31-24)30-20-7-4-8-21(16-20)35-14-11-32-9-12-34-13-10-32;1-4-23(32)28-17-6-5-7-18(14-17)29-24-20(26)16-27-25(31-24)30-19-8-9-21(35-12-10-33-2)22(15-19)36-13-11-34-3;1-2-22(32)27-19-4-3-5-20(14-19)28-23-21(25)15-26-24(30-23)29-18-8-6-17(7-9-18)16-31-10-12-33-13-11-31;1-3-6-19(30)14-7-4-8-15(11-14)27-20-18(22(23,24)25)13-26-21(29-20)28-16-9-5-10-17(12-16)31-2;1-3-19(28)27(2)14-15-9-11-17(12-10-15)24-20-18(22)13-23-21(26-20)25-16-7-5-4-6-8-16/h2-8,17-19H,1,9-16,31H2,(H,33,37)(H2,32,34,35,36);2-9,16-17H,1,10-15,18,30H2,(H,32,36)(H2,31,33,34,35);2-8,15-17H,1,9-14,18H2,(H,30,35)(H2,29,31,32,33);2-9,16-17H,1,10-15,18H2,(H,30,35)(H2,29,31,32,33);3-10,15-16H,1,11-14,17H2,2H3,(H,28,34)(H2,27,29,30,31);2-8,15-17H,1,9-14H2,(H,28,33)(H2,27,29,30,31);4-9,14-16H,1,10-13H2,2-3H3,(H,28,32)(H2,27,29,30,31);2-9,14-15H,1,10-13,16H2,(H,27,32)(H2,26,28,29,30);3-13H,1-2H3,(H2,26,27,28,29);3-13H,1,14H2,2H3,(H2,23,24,25,26)/b;;;;;;;;6-3+;.
What are the key properties of N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one?
N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one has a molecular weight of 4672.29 g/mol, XLogP of 48.30, 90 rotatable bonds, 30 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-[2-(4-amino-1-bicyclo[2.2.2]octanyl)ethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one is sourced from PubChem (CID 159782864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).