2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one

C237H300Cl2F12N26O45S4 — CID 162183652

IUPAC2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one
SMILESC=CSCCOCCOCCOCCOCCOCCCC(=O)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1.CC(=O)c1cc(CCCCOCCOCCOCCOCCOCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)ccc1C.CCCOCCOCCOCCOCCOCCOCCCC(=O)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCOCCOCCCC(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)n1.O=C(CCCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(-c2nccnn2)c1)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1.O=C(CCCOCCOCCOCCOCCOCCSC1CC/C=C\CCC1)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C44H49F3N6O9.C43H58ClN7O7S.C41H56ClN7O7S.C40H51F3N2O7S.C35H45F3N2O8.C34H41F3N2O7S/c45-44(46,47)62-39-11-9-33(10-12-39)28-38-31-40(51-32-50-38)34-4-1-5-35(29-34)41(54)8-3-16-56-18-20-58-22-24-60-26-27-61-25-23-59-21-19-57-17-15-49-43(55)37-7-2-6-36(30-37)42-48-13-14-52-53-42;1-31-11-12-35(28-36(31)33(3)52)9-5-6-18-54-20-22-56-24-26-58-27-25-57-23-21-55-19-17-50-13-15-51(16-14-50)40-29-39(46-34(4)47-40)48-43-45-30-38(59-43)42(53)49-41-32(2)8-7-10-37(41)44;1-29-5-3-6-34(42)39(29)47-40(51)36-28-43-41(57-36)46-37-27-38(45-30(2)44-37)49-12-10-48(11-13-49)14-16-53-18-20-55-22-24-56-23-21-54-19-17-52-15-4-7-35(50)33-26-31-8-9-32(33)25-31;41-40(42,43)52-36-15-13-32(14-16-36)28-35-30-38(45-31-44-35)33-8-6-9-34(29-33)39(46)12-7-17-47-18-19-48-20-21-49-22-23-50-24-25-51-26-27-53-37-10-4-2-1-3-5-11-37;1-2-12-42-14-16-44-18-20-46-22-23-47-21-19-45-17-15-43-13-4-7-34(41)30-6-3-5-29(25-30)33-26-31(39-27-40-33)24-28-8-10-32(11-9-28)48-35(36,37)38;1-2-47-22-21-45-20-19-44-18-17-43-16-15-42-14-13-41-12-4-7-33(40)29-6-3-5-28(24-29)32-25-30(38-26-39-32)23-27-8-10-31(11-9-27)46-34(35,36)37/h1-2,4-7,9-14,29-32H,3,8,15-28H2,(H,49,55);7-8,10-12,28-30H,5-6,9,13-27H2,1-4H3,(H,49,53)(H,45,46,47,48);3,5-6,8-9,27-28,31-33H,4,7,10-26H2,1-2H3,(H,47,51)(H,43,44,45,46);1-2,6,8-9,13-16,29-31,37H,3-5,7,10-12,17-28H2;3,5-6,8-11,25-27H,2,4,7,12-24H2,1H3;2-3,5-6,8-11,24-26H,1,4,7,12-23H2/b;;;2-1-;;/t;;31-,32+,33-;;;/m..0.../s1
InChIKeyZPJJXKDHBTWIFB-CAVRAXTDSA-N
MW4660.29 g/mol
LogP39.84
Rot. Bonds156

About 2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one

2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one (PubChem CID 162183652) has the molecular formula C237H300Cl2F12N26O45S4 and a molecular weight of 4660.29 g/mol. Its IUPAC name is 2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one.

Molecular Properties

Compound Name2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one
PubChem CID162183652
Molecular FormulaC237H300Cl2F12N26O45S4
Molecular Weight4660.29 g/mol
Exact Mass4656.01
IUPAC Name2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one
SMILESC=CSCCOCCOCCOCCOCCOCCCC(=O)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1.CC(=O)c1cc(CCCCOCCOCCOCCOCCOCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)ccc1C.CCCOCCOCCOCCOCCOCCOCCCC(=O)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCOCCOCCCC(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)n1.O=C(CCCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(-c2nccnn2)c1)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1.O=C(CCCOCCOCCOCCOCCOCCSC1CC/C=C\CCC1)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C44H49F3N6O9.C43H58ClN7O7S.C41H56ClN7O7S.C40H51F3N2O7S.C35H45F3N2O8.C34H41F3N2O7S/c45-44(46,47)62-39-11-9-33(10-12-39)28-38-31-40(51-32-50-38)34-4-1-5-35(29-34)41(54)8-3-16-56-18-20-58-22-24-60-26-27-61-25-23-59-21-19-57-17-15-49-43(55)37-7-2-6-36(30-37)42-48-13-14-52-53-42;1-31-11-12-35(28-36(31)33(3)52)9-5-6-18-54-20-22-56-24-26-58-27-25-57-23-21-55-19-17-50-13-15-51(16-14-50)40-29-39(46-34(4)47-40)48-43-45-30-38(59-43)42(53)49-41-32(2)8-7-10-37(41)44;1-29-5-3-6-34(42)39(29)47-40(51)36-28-43-41(57-36)46-37-27-38(45-30(2)44-37)49-12-10-48(11-13-49)14-16-53-18-20-55-22-24-56-23-21-54-19-17-52-15-4-7-35(50)33-26-31-8-9-32(33)25-31;41-40(42,43)52-36-15-13-32(14-16-36)28-35-30-38(45-31-44-35)33-8-6-9-34(29-33)39(46)12-7-17-47-18-19-48-20-21-49-22-23-50-24-25-51-26-27-53-37-10-4-2-1-3-5-11-37;1-2-12-42-14-16-44-18-20-46-22-23-47-21-19-45-17-15-43-13-4-7-34(41)30-6-3-5-29(25-30)33-26-31(39-27-40-33)24-28-8-10-32(11-9-28)48-35(36,37)38;1-2-47-22-21-45-20-19-44-18-17-43-16-15-42-14-13-41-12-4-7-33(40)29-6-3-5-28(24-29)32-25-30(38-26-39-32)23-27-8-10-31(11-9-27)46-34(35,36)37/h1-2,4-7,9-14,29-32H,3,8,15-28H2,(H,49,55);7-8,10-12,28-30H,5-6,9,13-27H2,1-4H3,(H,49,53)(H,45,46,47,48);3,5-6,8-9,27-28,31-33H,4,7,10-26H2,1-2H3,(H,47,51)(H,43,44,45,46);1-2,6,8-9,13-16,29-31,37H,3-5,7,10-12,17-28H2;3,5-6,8-11,25-27H,2,4,7,12-24H2,1H3;2-3,5-6,8-11,24-26H,1,4,7,12-23H2/b;;;2-1-;;/t;;31-,32+,33-;;;/m..0.../s1
InChIKeyZPJJXKDHBTWIFB-CAVRAXTDSA-N
XLogP39.84
TPSA778.15 Ų
H-Bond Donors5
H-Bond Acceptors72
Rotatable Bonds156
Heavy Atoms326
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004660.29
LogP ≤ 539.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1072

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one?
The IUPAC name of 2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one (CID 162183652) is 2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one.
What is the SMILES notation for 2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one?
The canonical SMILES for 2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one is C=CSCCOCCOCCOCCOCCOCCCC(=O)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1.CC(=O)c1cc(CCCCOCCOCCOCCOCCOCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)ccc1C.CCCOCCOCCOCCOCCOCCOCCCC(=O)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCOCCOCCCC(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)n1.O=C(CCCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(-c2nccnn2)c1)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1.O=C(CCCOCCOCCOCCOCCOCCSC1CC/C=C\CCC1)c1cccc(-c2cc(Cc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of 2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one?
The InChIKey is ZPJJXKDHBTWIFB-CAVRAXTDSA-N. The full InChI is InChI=1S/C44H49F3N6O9.C43H58ClN7O7S.C41H56ClN7O7S.C40H51F3N2O7S.C35H45F3N2O8.C34H41F3N2O7S/c45-44(46,47)62-39-11-9-33(10-12-39)28-38-31-40(51-32-50-38)34-4-1-5-35(29-34)41(54)8-3-16-56-18-20-58-22-24-60-26-27-61-25-23-59-21-19-57-17-15-49-43(55)37-7-2-6-36(30-37)42-48-13-14-52-53-42;1-31-11-12-35(28-36(31)33(3)52)9-5-6-18-54-20-22-56-24-26-58-27-25-57-23-21-55-19-17-50-13-15-51(16-14-50)40-29-39(46-34(4)47-40)48-43-45-30-38(59-43)42(53)49-41-32(2)8-7-10-37(41)44;1-29-5-3-6-34(42)39(29)47-40(51)36-28-43-41(57-36)46-37-27-38(45-30(2)44-37)49-12-10-48(11-13-49)14-16-53-18-20-55-22-24-56-23-21-54-19-17-52-15-4-7-35(50)33-26-31-8-9-32(33)25-31;41-40(42,43)52-36-15-13-32(14-16-36)28-35-30-38(45-31-44-35)33-8-6-9-34(29-33)39(46)12-7-17-47-18-19-48-20-21-49-22-23-50-24-25-51-26-27-53-37-10-4-2-1-3-5-11-37;1-2-12-42-14-16-44-18-20-46-22-23-47-21-19-45-17-15-43-13-4-7-34(41)30-6-3-5-29(25-30)33-26-31(39-27-40-33)24-28-8-10-32(11-9-28)48-35(36,37)38;1-2-47-22-21-45-20-19-44-18-17-43-16-15-42-14-13-41-12-4-7-33(40)29-6-3-5-28(24-29)32-25-30(38-26-39-32)23-27-8-10-31(11-9-27)46-34(35,36)37/h1-2,4-7,9-14,29-32H,3,8,15-28H2,(H,49,55);7-8,10-12,28-30H,5-6,9,13-27H2,1-4H3,(H,49,53)(H,45,46,47,48);3,5-6,8-9,27-28,31-33H,4,7,10-26H2,1-2H3,(H,47,51)(H,43,44,45,46);1-2,6,8-9,13-16,29-31,37H,3-5,7,10-12,17-28H2;3,5-6,8-11,25-27H,2,4,7,12-24H2,1H3;2-3,5-6,8-11,24-26H,1,4,7,12-23H2/b;;;2-1-;;/t;;31-,32+,33-;;;/m..0.../s1.
What are the key properties of 2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one?
2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one has a molecular weight of 4660.29 g/mol, XLogP of 39.84, 156 rotatable bonds, 5 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[2-[2-[2-[2-[2-[4-(3-acetyl-4-methylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;2-[[6-[4-[2-[2-[2-[2-[2-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide;4-[2-[2-[2-[2-[2-[(4E)-cyclooct-4-en-1-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;4-[2-[2-[2-[2-(2-ethenylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one;N-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4-triazin-3-yl)benzamide;4-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-[3-[6-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]butan-1-one is sourced from PubChem (CID 162183652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).