N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide

C196H245Cl2F6N35O35S2 — CID 159526914

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide
SMILESCc1cc(CCCCOCCOCCOCCOCCOCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)c2ccc(O)c(CO)c2n1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cc(OCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)cnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cc(OCCOCCOCCOCCOCCOCCOCCNC(=O)c3cccc(-c4nncnn4)c3)cnn12.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCOCCOCCOCCOCCCC(=O)c3cccc(-c4nncnn4)c3)CC2)n1
InChIInChI=1S/C53H61F3N10O9.C52H65F3N6O9.C46H60ClN11O9S.C45H59ClN8O8S/c1-39-6-8-42(49(67)31-40-7-9-45(48(30-40)53(54,55)56)37-65-15-13-64(2)14-16-65)32-41(39)10-11-46-35-58-50-34-47(36-61-66(46)50)75-29-28-74-27-26-73-25-24-72-23-22-71-21-20-70-19-18-69-17-12-57-52(68)44-5-3-4-43(33-44)51-62-59-38-60-63-51;1-38-3-6-43(49(62)32-40-5-8-44(48(31-40)52(53,54)55)37-60-14-12-59(2)13-15-60)33-41(38)9-10-45-35-57-50-34-46(36-58-61(45)50)70-28-27-69-26-25-68-24-23-67-22-21-66-20-19-65-18-17-64-16-11-56-51(63)47-30-39-4-7-42(47)29-39;1-34-6-3-9-38(47)43(34)54-45(60)40-32-48-46(68-40)53-41-31-42(52-35(2)51-41)58-13-11-57(12-14-58)15-17-62-19-21-64-23-25-66-27-29-67-28-26-65-24-22-63-20-18-61-16-5-10-39(59)36-7-4-8-37(30-36)44-55-49-33-50-56-44;1-31-7-6-9-37(46)42(31)52-44(57)39-29-47-45(63-39)51-40-28-41(50-33(3)49-40)54-14-12-53(13-15-54)16-18-59-20-22-61-24-26-62-25-23-60-21-19-58-17-5-4-8-34-27-32(2)48-43-35(34)10-11-38(56)36(43)30-55/h3-9,30,32-36,38H,12-29,31,37H2,1-2H3,(H,57,68);3-8,31,33-36,39,42,47H,11-30,32,37H2,1-2H3,(H,56,63);3-4,6-9,30-33H,5,10-29H2,1-2H3,(H,54,60)(H,48,51,52,53);6-7,9-11,27-29,55-56H,4-5,8,12-26,30H2,1-3H3,(H,52,57)(H,47,49,50,51)/t;39-,42+,47-;;/m.0../s1
InChIKeyMCMRUSUCKSFSLV-ACUNXJNNSA-N
MW3900.35 g/mol
LogP22.05
Rot. Bonds115

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide (PubChem CID 159526914) has the molecular formula C196H245Cl2F6N35O35S2 and a molecular weight of 3900.35 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide
PubChem CID159526914
Molecular FormulaC196H245Cl2F6N35O35S2
Molecular Weight3900.35 g/mol
Exact Mass3896.72
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide
SMILESCc1cc(CCCCOCCOCCOCCOCCOCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)c2ccc(O)c(CO)c2n1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cc(OCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)cnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cc(OCCOCCOCCOCCOCCOCCOCCNC(=O)c3cccc(-c4nncnn4)c3)cnn12.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCOCCOCCOCCOCCCC(=O)c3cccc(-c4nncnn4)c3)CC2)n1
InChIInChI=1S/C53H61F3N10O9.C52H65F3N6O9.C46H60ClN11O9S.C45H59ClN8O8S/c1-39-6-8-42(49(67)31-40-7-9-45(48(30-40)53(54,55)56)37-65-15-13-64(2)14-16-65)32-41(39)10-11-46-35-58-50-34-47(36-61-66(46)50)75-29-28-74-27-26-73-25-24-72-23-22-71-21-20-70-19-18-69-17-12-57-52(68)44-5-3-4-43(33-44)51-62-59-38-60-63-51;1-38-3-6-43(49(62)32-40-5-8-44(48(31-40)52(53,54)55)37-60-14-12-59(2)13-15-60)33-41(38)9-10-45-35-57-50-34-46(36-58-61(45)50)70-28-27-69-26-25-68-24-23-67-22-21-66-20-19-65-18-17-64-16-11-56-51(63)47-30-39-4-7-42(47)29-39;1-34-6-3-9-38(47)43(34)54-45(60)40-32-48-46(68-40)53-41-31-42(52-35(2)51-41)58-13-11-57(12-14-58)15-17-62-19-21-64-23-25-66-27-29-67-28-26-65-24-22-63-20-18-61-16-5-10-39(59)36-7-4-8-37(30-36)44-55-49-33-50-56-44;1-31-7-6-9-37(46)42(31)52-44(57)39-29-47-45(63-39)51-40-28-41(50-33(3)49-40)54-14-12-53(13-15-54)16-18-59-20-22-61-24-26-62-25-23-60-21-19-58-17-5-4-8-34-27-32(2)48-43-35(34)10-11-38(56)36(43)30-55/h3-9,30,32-36,38H,12-29,31,37H2,1-2H3,(H,57,68);3-8,31,33-36,39,42,47H,11-30,32,37H2,1-2H3,(H,56,63);3-4,6-9,30-33H,5,10-29H2,1-2H3,(H,54,60)(H,48,51,52,53);6-7,9-11,27-29,55-56H,4-5,8,12-26,30H2,1-3H3,(H,52,57)(H,47,49,50,51)/t;39-,42+,47-;;/m.0../s1
InChIKeyMCMRUSUCKSFSLV-ACUNXJNNSA-N
XLogP22.05
TPSA751.76 Ų
H-Bond Donors8
H-Bond Acceptors68
Rotatable Bonds115
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003900.35
LogP ≤ 522.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1068

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide (CID 159526914) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide is Cc1cc(CCCCOCCOCCOCCOCCOCCN2CCN(c3cc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)nc(C)n3)CC2)c2ccc(O)c(CO)c2n1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cc(OCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)cnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cc(OCCOCCOCCOCCOCCOCCOCCNC(=O)c3cccc(-c4nncnn4)c3)cnn12.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCOCCOCCOCCOCCOCCCC(=O)c3cccc(-c4nncnn4)c3)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide?
The InChIKey is MCMRUSUCKSFSLV-ACUNXJNNSA-N. The full InChI is InChI=1S/C53H61F3N10O9.C52H65F3N6O9.C46H60ClN11O9S.C45H59ClN8O8S/c1-39-6-8-42(49(67)31-40-7-9-45(48(30-40)53(54,55)56)37-65-15-13-64(2)14-16-65)32-41(39)10-11-46-35-58-50-34-47(36-61-66(46)50)75-29-28-74-27-26-73-25-24-72-23-22-71-21-20-70-19-18-69-17-12-57-52(68)44-5-3-4-43(33-44)51-62-59-38-60-63-51;1-38-3-6-43(49(62)32-40-5-8-44(48(31-40)52(53,54)55)37-60-14-12-59(2)13-15-60)33-41(38)9-10-45-35-57-50-34-46(36-58-61(45)50)70-28-27-69-26-25-68-24-23-67-22-21-66-20-19-65-18-17-64-16-11-56-51(63)47-30-39-4-7-42(47)29-39;1-34-6-3-9-38(47)43(34)54-45(60)40-32-48-46(68-40)53-41-31-42(52-35(2)51-41)58-13-11-57(12-14-58)15-17-62-19-21-64-23-25-66-27-29-67-28-26-65-24-22-63-20-18-61-16-5-10-39(59)36-7-4-8-37(30-36)44-55-49-33-50-56-44;1-31-7-6-9-37(46)42(31)52-44(57)39-29-47-45(63-39)51-40-28-41(50-33(3)49-40)54-14-12-53(13-15-54)16-18-59-20-22-61-24-26-62-25-23-60-21-19-58-17-5-4-8-34-27-32(2)48-43-35(34)10-11-38(56)36(43)30-55/h3-9,30,32-36,38H,12-29,31,37H2,1-2H3,(H,57,68);3-8,31,33-36,39,42,47H,11-30,32,37H2,1-2H3,(H,56,63);3-4,6-9,30-33H,5,10-29H2,1-2H3,(H,54,60)(H,48,51,52,53);6-7,9-11,27-29,55-56H,4-5,8,12-26,30H2,1-3H3,(H,52,57)(H,47,49,50,51)/t;39-,42+,47-;;/m.0../s1.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide has a molecular weight of 3900.35 g/mol, XLogP of 22.05, 115 rotatable bonds, 8 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[2-[2-[2-[4-[7-hydroxy-8-(hydroxymethyl)-2-methylquinolin-4-yl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-[3-(1,2,4,5-tetrazin-3-yl)phenyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide;N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]imidazo[1,2-b]pyridazin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(1,2,4,5-tetrazin-3-yl)benzamide is sourced from PubChem (CID 159526914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).