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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide

C232H223ClF20N60O21S — CID 158484108

IUPACN-[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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
SMILESC/C=C/C(=O)c1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.C=C(Cn1cccn1)C(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)F)c1.C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1.C=CC(=O)Nc1cc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CN5CCC4CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCN(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCN(CC4)CC5)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.COc1cncc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1
InChIInChI=1S/2C27H29FN6O2.C26H27FN6O2.C24H21F3N8O2.C24H25FN6O2.C22H20F3N5O2.C21H18F3N5O2.C21H21FN6O3S.C20H16ClF3N6O2.C20H17F3N6O2/c1-2-24(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;1-2-24(34)29-19-4-3-5-20(14-19)30-25-22(27)15-28-26(32-25)31-18-6-8-21(9-7-18)35-23-16-33-12-10-17(23)11-13-33;1-15(14-35-10-4-9-30-35)22(36)32-17-6-3-5-16(11-17)31-21-19(24(25,26)27)13-29-23(34-21)33-18-7-8-20(37-2)28-12-18;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;1-13(2)7-19(31)14-5-4-6-15(8-14)28-20-18(22(23,24)25)12-27-21(30-20)29-16-9-17(32-3)11-26-10-16;1-3-5-18(30)13-6-4-7-14(8-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-9-16(31-2)11-25-10-15;1-3-19(29)28(2)13-14-7-9-15(10-8-14)25-20-18(22)12-24-21(27-20)26-16-5-4-6-17(11-16)32(23,30)31;1-3-17(31)29-16-7-11(4-5-15(16)21)27-18-14(20(22,23)24)10-26-19(30-18)28-12-6-13(32-2)9-25-8-12;1-3-17(30)26-12-5-4-6-13(7-12)27-18-16(20(21,22)23)11-25-19(29-18)28-14-8-15(31-2)10-24-9-14/h2-8,15-17H,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);2-9,14-15,17,23H,1,10-13,16H2,(H,29,34)(H2,28,30,31,32);3-13H,1,14H2,2H3,(H,32,36)(H2,29,31,33,34);2-9,14-15H,1,10-13,16H2,(H,27,32)(H2,26,28,29,30);4-12H,1-3H3,(H2,27,28,29,30);3-12H,1-2H3,(H2,26,27,28,29);3-12H,1,13H2,2H3,(H2,23,30,31)(H2,24,25,26,27);3-10H,1H2,2H3,(H,29,31)(H2,26,27,28,30);3-11H,1H2,2H3,(H,26,30)(H2,25,27,28,29)/b;;;;;;5-3+;;;
InChIKeyHHWNIWXTLVMYDC-IPRLTJLSSA-N
MW4635.22 g/mol
LogP46.97
Rot. Bonds79

About 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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide (PubChem CID 158484108) has the molecular formula C232H223ClF20N60O21S and a molecular weight of 4635.22 g/mol. Its IUPAC name is 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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
PubChem CID158484108
Molecular FormulaC232H223ClF20N60O21S
Molecular Weight4635.22 g/mol
Exact Mass4631.73
IUPAC NameN-[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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide
SMILESC/C=C/C(=O)c1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.C=C(Cn1cccn1)C(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)F)c1.C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1.C=CC(=O)Nc1cc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CN5CCC4CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCN(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCN(CC4)CC5)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.COc1cncc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1
InChIInChI=1S/2C27H29FN6O2.C26H27FN6O2.C24H21F3N8O2.C24H25FN6O2.C22H20F3N5O2.C21H18F3N5O2.C21H21FN6O3S.C20H16ClF3N6O2.C20H17F3N6O2/c1-2-24(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;1-2-24(34)29-19-4-3-5-20(14-19)30-25-22(27)15-28-26(32-25)31-18-6-8-21(9-7-18)35-23-16-33-12-10-17(23)11-13-33;1-15(14-35-10-4-9-30-35)22(36)32-17-6-3-5-16(11-17)31-21-19(24(25,26)27)13-29-23(34-21)33-18-7-8-20(37-2)28-12-18;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;1-13(2)7-19(31)14-5-4-6-15(8-14)28-20-18(22(23,24)25)12-27-21(30-20)29-16-9-17(32-3)11-26-10-16;1-3-5-18(30)13-6-4-7-14(8-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-9-16(31-2)11-25-10-15;1-3-19(29)28(2)13-14-7-9-15(10-8-14)25-20-18(22)12-24-21(27-20)26-16-5-4-6-17(11-16)32(23,30)31;1-3-17(31)29-16-7-11(4-5-15(16)21)27-18-14(20(22,23)24)10-26-19(30-18)28-12-6-13(32-2)9-25-8-12;1-3-17(30)26-12-5-4-6-13(7-12)27-18-16(20(21,22)23)11-25-19(29-18)28-14-8-15(31-2)10-24-9-14/h2-8,15-17H,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);2-9,14-15,17,23H,1,10-13,16H2,(H,29,34)(H2,28,30,31,32);3-13H,1,14H2,2H3,(H,32,36)(H2,29,31,33,34);2-9,14-15H,1,10-13,16H2,(H,27,32)(H2,26,28,29,30);4-12H,1-3H3,(H2,27,28,29,30);3-12H,1-2H3,(H2,26,27,28,29);3-12H,1,13H2,2H3,(H2,23,30,31)(H2,24,25,26,27);3-10H,1H2,2H3,(H,29,31)(H2,26,27,28,30);3-11H,1H2,2H3,(H,26,30)(H2,25,27,28,29)/b;;;;;;5-3+;;;
InChIKeyHHWNIWXTLVMYDC-IPRLTJLSSA-N
XLogP46.97
TPSA995.01 Ų
H-Bond Donors28
H-Bond Acceptors72
Rotatable Bonds79
Heavy Atoms335
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004635.22
LogP ≤ 546.97
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1072

Analyze 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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?
The IUPAC name of 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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide (CID 158484108) is 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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide.
What is the SMILES notation for 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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?
The canonical SMILES for 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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide is C/C=C/C(=O)c1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.C=C(Cn1cccn1)C(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2C(F)(F)F)c1.C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1.C=CC(=O)Nc1cc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)ccc1Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CN5CCC4CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCN(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCN(CC4)CC5)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cncc(OC)c3)ncc2C(F)(F)F)c1.COc1cncc(Nc2ncc(C(F)(F)F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.
What is the InChIKey of 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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide?
The InChIKey is HHWNIWXTLVMYDC-IPRLTJLSSA-N. The full InChI is InChI=1S/2C27H29FN6O2.C26H27FN6O2.C24H21F3N8O2.C24H25FN6O2.C22H20F3N5O2.C21H18F3N5O2.C21H21FN6O3S.C20H16ClF3N6O2.C20H17F3N6O2/c1-2-24(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;1-2-24(34)29-19-4-3-5-20(14-19)30-25-22(27)15-28-26(32-25)31-18-6-8-21(9-7-18)35-23-16-33-12-10-17(23)11-13-33;1-15(14-35-10-4-9-30-35)22(36)32-17-6-3-5-16(11-17)31-21-19(24(25,26)27)13-29-23(34-21)33-18-7-8-20(37-2)28-12-18;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;1-13(2)7-19(31)14-5-4-6-15(8-14)28-20-18(22(23,24)25)12-27-21(30-20)29-16-9-17(32-3)11-26-10-16;1-3-5-18(30)13-6-4-7-14(8-13)27-19-17(21(22,23)24)12-26-20(29-19)28-15-9-16(31-2)11-25-10-15;1-3-19(29)28(2)13-14-7-9-15(10-8-14)25-20-18(22)12-24-21(27-20)26-16-5-4-6-17(11-16)32(23,30)31;1-3-17(31)29-16-7-11(4-5-15(16)21)27-18-14(20(22,23)24)10-26-19(30-18)28-12-6-13(32-2)9-25-8-12;1-3-17(30)26-12-5-4-6-13(7-12)27-18-16(20(21,22)23)11-25-19(29-18)28-14-8-15(31-2)10-24-9-14/h2-8,15-17H,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);2-9,14-15,17,23H,1,10-13,16H2,(H,29,34)(H2,28,30,31,32);3-13H,1,14H2,2H3,(H,32,36)(H2,29,31,33,34);2-9,14-15H,1,10-13,16H2,(H,27,32)(H2,26,28,29,30);4-12H,1-3H3,(H2,27,28,29,30);3-12H,1-2H3,(H2,26,27,28,29);3-12H,1,13H2,2H3,(H2,23,30,31)(H2,24,25,26,27);3-10H,1H2,2H3,(H,29,31)(H2,26,27,28,30);3-11H,1H2,2H3,(H,26,30)(H2,25,27,28,29)/b;;;;;;5-3+;;;.
What are the key properties of 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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide has a molecular weight of 4635.22 g/mol, XLogP of 46.97, 79 rotatable bonds, 28 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-chloro-5-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)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;N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;(E)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide is sourced from PubChem (CID 158484108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).