1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C294H350F6N62O55 — CID 159284531

IUPAC1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)CC1CCCCC1Nc1nc(Nc2ccc(OCCCOC3(CC)OCC(C)(C)CO3)cc2)ncc1F.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)ncc1F.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(OCCCOC4(CC)OCC(C)(C)CO4)cc3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCOC4(CC)OCC(C)(C)CO4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)c1.CCC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)C1.CCC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)c1
InChIInChI=1S/C31H43FN4O5.C30H36FN5O5.C29H40FN5O5.C27H28N6O5.C26H27FN4O5.C26H29N7O5.C26H27N7O5.C25H26FN5O5.C25H33N7O5.C25H31N7O5.C24H30FN5O5/c1-5-24(37)18-22-10-7-8-11-27(22)35-28-26(32)19-33-29(36-28)34-23-12-14-25(15-13-23)38-16-9-17-39-31(6-2)40-20-30(3,4)21-41-31;1-5-26(37)33-22-9-7-10-23(17-22)34-27-25(31)18-32-28(36-27)35-21-11-13-24(14-12-21)38-15-8-16-39-30(6-2)40-19-29(3,4)20-41-30;1-5-25(36)35-14-7-9-22(18-35)32-26-24(30)17-31-27(34-26)33-21-10-12-23(13-11-21)37-15-8-16-38-29(6-2)39-19-28(3,4)20-40-29;1-2-20(34)15-18-5-3-4-6-21(18)31-26-24-25(29-17-28-24)32-27(33-26)30-19-7-8-22-23(16-19)38-14-12-36-10-9-35-11-13-37-22;1-2-20(32)15-18-5-3-4-6-22(18)30-25-21(27)17-28-26(31-25)29-19-7-8-23-24(16-19)36-14-12-34-10-9-33-11-13-35-23;2*1-2-22(34)29-17-4-3-5-18(14-17)30-25-23-24(28-16-27-23)32-26(33-25)31-19-6-7-20-21(15-19)38-13-11-36-9-8-35-10-12-37-20;1-2-23(32)28-17-4-3-5-18(14-17)29-24-20(26)16-27-25(31-24)30-19-6-7-21-22(15-19)36-13-11-34-9-8-33-10-12-35-21;2*1-2-21(33)32-7-3-4-18(15-32)28-24-22-23(27-16-26-22)30-25(31-24)29-17-5-6-19-20(14-17)37-13-11-35-9-8-34-10-12-36-19;1-2-22(31)30-7-3-4-18(16-30)27-23-19(25)15-26-24(29-23)28-17-5-6-20-21(14-17)35-13-11-33-9-8-32-10-12-34-20/h5,12-15,19,22,27H,1,6-11,16-18,20-21H2,2-4H3,(H2,33,34,35,36);5,7,9-14,17-18H,1,6,8,15-16,19-20H2,2-4H3,(H,33,37)(H2,32,34,35,36);5,10-13,17,22H,1,6-9,14-16,18-20H2,2-4H3,(H2,31,32,33,34);2-8,16-17H,1,9-15H2,(H3,28,29,30,31,32,33);2-8,16-17H,1,9-15H2,(H2,28,29,30,31);3-7,14-16H,2,8-13H2,1H3,(H,29,34)(H3,27,28,30,31,32,33);2-7,14-16H,1,8-13H2,(H,29,34)(H3,27,28,30,31,32,33);2-7,14-16H,1,8-13H2,(H,28,32)(H2,27,29,30,31);5-6,14,16,18H,2-4,7-13,15H2,1H3,(H3,26,27,28,29,30,31);2,5-6,14,16,18H,1,3-4,7-13,15H2,(H3,26,27,28,29,30,31);2,5-6,14-15,18H,1,3-4,7-13,16H2,(H2,26,27,28,29)/t;;22-;;;;;;3*18-/m..1.....111/s1
InChIKeyKZINJBQTZVEROU-LVEWEIMTSA-N
MW5746.40 g/mol
LogP45.31
Rot. Bonds86

About 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 159284531) has the molecular formula C294H350F6N62O55 and a molecular weight of 5746.40 g/mol. Its IUPAC name is 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID159284531
Molecular FormulaC294H350F6N62O55
Molecular Weight5746.40 g/mol
Exact Mass5742.64
IUPAC Name1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)CC1CCCCC1Nc1nc(Nc2ccc(OCCCOC3(CC)OCC(C)(C)CO3)cc2)ncc1F.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)ncc1F.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(OCCCOC4(CC)OCC(C)(C)CO4)cc3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCOC4(CC)OCC(C)(C)CO4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)c1.CCC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)C1.CCC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)c1
InChIInChI=1S/C31H43FN4O5.C30H36FN5O5.C29H40FN5O5.C27H28N6O5.C26H27FN4O5.C26H29N7O5.C26H27N7O5.C25H26FN5O5.C25H33N7O5.C25H31N7O5.C24H30FN5O5/c1-5-24(37)18-22-10-7-8-11-27(22)35-28-26(32)19-33-29(36-28)34-23-12-14-25(15-13-23)38-16-9-17-39-31(6-2)40-20-30(3,4)21-41-31;1-5-26(37)33-22-9-7-10-23(17-22)34-27-25(31)18-32-28(36-27)35-21-11-13-24(14-12-21)38-15-8-16-39-30(6-2)40-19-29(3,4)20-41-30;1-5-25(36)35-14-7-9-22(18-35)32-26-24(30)17-31-27(34-26)33-21-10-12-23(13-11-21)37-15-8-16-38-29(6-2)39-19-28(3,4)20-40-29;1-2-20(34)15-18-5-3-4-6-21(18)31-26-24-25(29-17-28-24)32-27(33-26)30-19-7-8-22-23(16-19)38-14-12-36-10-9-35-11-13-37-22;1-2-20(32)15-18-5-3-4-6-22(18)30-25-21(27)17-28-26(31-25)29-19-7-8-23-24(16-19)36-14-12-34-10-9-33-11-13-35-23;2*1-2-22(34)29-17-4-3-5-18(14-17)30-25-23-24(28-16-27-23)32-26(33-25)31-19-6-7-20-21(15-19)38-13-11-36-9-8-35-10-12-37-20;1-2-23(32)28-17-4-3-5-18(14-17)29-24-20(26)16-27-25(31-24)30-19-6-7-21-22(15-19)36-13-11-34-9-8-33-10-12-35-21;2*1-2-21(33)32-7-3-4-18(15-32)28-24-22-23(27-16-26-22)30-25(31-24)29-17-5-6-19-20(14-17)37-13-11-35-9-8-34-10-12-36-19;1-2-22(31)30-7-3-4-18(16-30)27-23-19(25)15-26-24(29-23)28-17-5-6-20-21(14-17)35-13-11-33-9-8-32-10-12-34-20/h5,12-15,19,22,27H,1,6-11,16-18,20-21H2,2-4H3,(H2,33,34,35,36);5,7,9-14,17-18H,1,6,8,15-16,19-20H2,2-4H3,(H,33,37)(H2,32,34,35,36);5,10-13,17,22H,1,6-9,14-16,18-20H2,2-4H3,(H2,31,32,33,34);2-8,16-17H,1,9-15H2,(H3,28,29,30,31,32,33);2-8,16-17H,1,9-15H2,(H2,28,29,30,31);3-7,14-16H,2,8-13H2,1H3,(H,29,34)(H3,27,28,30,31,32,33);2-7,14-16H,1,8-13H2,(H,29,34)(H3,27,28,30,31,32,33);2-7,14-16H,1,8-13H2,(H,28,32)(H2,27,29,30,31);5-6,14,16,18H,2-4,7-13,15H2,1H3,(H3,26,27,28,29,30,31);2,5-6,14,16,18H,1,3-4,7-13,15H2,(H3,26,27,28,29,30,31);2,5-6,14-15,18H,1,3-4,7-13,16H2,(H2,26,27,28,29)/t;;22-;;;;;;3*18-/m..1.....111/s1
InChIKeyKZINJBQTZVEROU-LVEWEIMTSA-N
XLogP45.31
TPSA1346.61 Ų
H-Bond Donors31
H-Bond Acceptors104
Rotatable Bonds86
Heavy Atoms417
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005746.40
LogP ≤ 545.31
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 10104

Analyze 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 159284531) is 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)CC1CCCCC1Nc1nc(Nc2ccc(OCCCOC3(CC)OCC(C)(C)CO3)cc2)ncc1F.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)nc2nc[nH]c12.C=CC(=O)Cc1ccccc1Nc1nc(Nc2ccc3c(c2)OCCOCCOCCO3)ncc1F.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(OCCCOC4(CC)OCC(C)(C)CO4)cc3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCOC4(CC)OCC(C)(C)CO4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)ncc2F)c1.CCC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)C1.CCC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCOCCOCCO4)nc3nc[nH]c23)c1.
What is the InChIKey of 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is KZINJBQTZVEROU-LVEWEIMTSA-N. The full InChI is InChI=1S/C31H43FN4O5.C30H36FN5O5.C29H40FN5O5.C27H28N6O5.C26H27FN4O5.C26H29N7O5.C26H27N7O5.C25H26FN5O5.C25H33N7O5.C25H31N7O5.C24H30FN5O5/c1-5-24(37)18-22-10-7-8-11-27(22)35-28-26(32)19-33-29(36-28)34-23-12-14-25(15-13-23)38-16-9-17-39-31(6-2)40-20-30(3,4)21-41-31;1-5-26(37)33-22-9-7-10-23(17-22)34-27-25(31)18-32-28(36-27)35-21-11-13-24(14-12-21)38-15-8-16-39-30(6-2)40-19-29(3,4)20-41-30;1-5-25(36)35-14-7-9-22(18-35)32-26-24(30)17-31-27(34-26)33-21-10-12-23(13-11-21)37-15-8-16-38-29(6-2)39-19-28(3,4)20-40-29;1-2-20(34)15-18-5-3-4-6-21(18)31-26-24-25(29-17-28-24)32-27(33-26)30-19-7-8-22-23(16-19)38-14-12-36-10-9-35-11-13-37-22;1-2-20(32)15-18-5-3-4-6-22(18)30-25-21(27)17-28-26(31-25)29-19-7-8-23-24(16-19)36-14-12-34-10-9-33-11-13-35-23;2*1-2-22(34)29-17-4-3-5-18(14-17)30-25-23-24(28-16-27-23)32-26(33-25)31-19-6-7-20-21(15-19)38-13-11-36-9-8-35-10-12-37-20;1-2-23(32)28-17-4-3-5-18(14-17)29-24-20(26)16-27-25(31-24)30-19-6-7-21-22(15-19)36-13-11-34-9-8-33-10-12-35-21;2*1-2-21(33)32-7-3-4-18(15-32)28-24-22-23(27-16-26-22)30-25(31-24)29-17-5-6-19-20(14-17)37-13-11-35-9-8-34-10-12-36-19;1-2-22(31)30-7-3-4-18(16-30)27-23-19(25)15-26-24(29-23)28-17-5-6-20-21(14-17)35-13-11-33-9-8-32-10-12-34-20/h5,12-15,19,22,27H,1,6-11,16-18,20-21H2,2-4H3,(H2,33,34,35,36);5,7,9-14,17-18H,1,6,8,15-16,19-20H2,2-4H3,(H,33,37)(H2,32,34,35,36);5,10-13,17,22H,1,6-9,14-16,18-20H2,2-4H3,(H2,31,32,33,34);2-8,16-17H,1,9-15H2,(H3,28,29,30,31,32,33);2-8,16-17H,1,9-15H2,(H2,28,29,30,31);3-7,14-16H,2,8-13H2,1H3,(H,29,34)(H3,27,28,30,31,32,33);2-7,14-16H,1,8-13H2,(H,29,34)(H3,27,28,30,31,32,33);2-7,14-16H,1,8-13H2,(H,28,32)(H2,27,29,30,31);5-6,14,16,18H,2-4,7-13,15H2,1H3,(H3,26,27,28,29,30,31);2,5-6,14,16,18H,1,3-4,7-13,15H2,(H3,26,27,28,29,30,31);2,5-6,14-15,18H,1,3-4,7-13,16H2,(H2,26,27,28,29)/t;;22-;;;;;;3*18-/m..1.....111/s1.
What are the key properties of 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 5746.40 g/mol, XLogP of 45.31, 86 rotatable bonds, 31 hydrogen bond donors, and 104 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one;N-[3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-[4-[3-[(2-ethyl-5,5-dimethyl-1,3-dioxan-2-yl)oxy]propoxy]anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[2-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]but-3-en-2-one;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]propanamide;N-[3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]propan-1-one;1-[(3R)-3-[[2-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylamino)-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159284531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).