(2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide

C207H229ClF3N39O30S2 — CID 165109318

IUPAC(2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide
SMILESCOc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCNC(=O)CCCCCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(C)c5)c(Cl)c4)ncnc3cc2C)o1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCN(CC(=O)CCCNC(=O)COc2c(OC)cc(/N=N/c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2OC)CC1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(/N=N/c2ccc(OC3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(/N=N/c2cccc(OCCN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)c2)c1
InChIInChI=1S/C59H59ClN8O10.C51H57FN10O10.C49H58FN11O5S.C48H55FN10O5S/c1-35-11-8-12-37(25-35)32-76-51-21-18-38(27-46(51)60)64-57-44-30-43(36(2)26-48(44)62-34-63-57)50-22-19-41(78-50)14-6-5-7-17-54(70)61-24-10-13-40(69)33-77-56-52(74-3)28-39(29-53(56)75-4)66-67-47-16-9-15-42-45(47)31-68(59(42)73)49-20-23-55(71)65-58(49)72;1-31-22-32(11-12-38(31)52)56-49-36-25-43(42(68-2)26-40(36)54-30-55-49)71-21-7-16-60-17-19-61(20-18-60)27-34(63)8-6-15-53-47(65)29-72-48-44(69-3)23-33(24-45(48)70-4)58-59-39-10-5-9-35-37(39)28-62(51(35)67)41-13-14-46(64)57-50(41)66;1-30-23-40(61(28-30)46(64)43(48(3,4)5)54-47(65)49(50)15-16-49)45(63)52-27-33-14-13-32(42-31(2)53-29-67-42)24-37(33)56-55-34-9-8-10-35(25-34)66-22-21-59-17-19-60(20-18-59)39-26-38(57-58-44(39)51)36-11-6-7-12-41(36)62;1-28-22-39(59(26-28)45(62)42(47(3,4)5)53-46(63)48(49)18-19-48)44(61)51-25-31-11-10-30(41-29(2)52-27-65-41)23-36(31)55-54-32-12-14-33(15-13-32)64-34-16-20-58(21-17-34)38-24-37(56-57-43(38)50)35-8-6-7-9-40(35)60/h8-9,11-12,15-16,18-19,21-22,25-30,34,49H,5-7,10,13-14,17,20,23-24,31-33H2,1-4H3,(H,61,70)(H,62,63,64)(H,65,71,72);5,9-12,22-26,30,41H,6-8,13-21,27-29H2,1-4H3,(H,53,65)(H,54,55,56)(H,57,64,66);6-14,24-26,29-30,40,43,62H,15-23,27-28H2,1-5H3,(H2,51,58)(H,52,63)(H,54,65);6-15,23-24,27-28,34,39,42,60H,16-22,25-26H2,1-5H3,(H2,50,57)(H,51,61)(H,53,63)/b67-66+;59-58+;56-55+;55-54+/t;;30-,40+,43+;28-,39+,42+/m..00/s1
InChIKeyZRKROCVAVSBGCL-GSHMNEAOSA-N
MW3899.93 g/mol
LogP32.86
Rot. Bonds74

About (2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide

(2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide (PubChem CID 165109318) has the molecular formula C207H229ClF3N39O30S2 and a molecular weight of 3899.93 g/mol. Its IUPAC name is (2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide.

Molecular Properties

Compound Name(2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide
PubChem CID165109318
Molecular FormulaC207H229ClF3N39O30S2
Molecular Weight3899.93 g/mol
Exact Mass3896.67
IUPAC Name(2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide
SMILESCOc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCNC(=O)CCCCCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(C)c5)c(Cl)c4)ncnc3cc2C)o1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCN(CC(=O)CCCNC(=O)COc2c(OC)cc(/N=N/c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2OC)CC1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(/N=N/c2ccc(OC3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(/N=N/c2cccc(OCCN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)c2)c1
InChIInChI=1S/C59H59ClN8O10.C51H57FN10O10.C49H58FN11O5S.C48H55FN10O5S/c1-35-11-8-12-37(25-35)32-76-51-21-18-38(27-46(51)60)64-57-44-30-43(36(2)26-48(44)62-34-63-57)50-22-19-41(78-50)14-6-5-7-17-54(70)61-24-10-13-40(69)33-77-56-52(74-3)28-39(29-53(56)75-4)66-67-47-16-9-15-42-45(47)31-68(59(42)73)49-20-23-55(71)65-58(49)72;1-31-22-32(11-12-38(31)52)56-49-36-25-43(42(68-2)26-40(36)54-30-55-49)71-21-7-16-60-17-19-61(20-18-60)27-34(63)8-6-15-53-47(65)29-72-48-44(69-3)23-33(24-45(48)70-4)58-59-39-10-5-9-35-37(39)28-62(51(35)67)41-13-14-46(64)57-50(41)66;1-30-23-40(61(28-30)46(64)43(48(3,4)5)54-47(65)49(50)15-16-49)45(63)52-27-33-14-13-32(42-31(2)53-29-67-42)24-37(33)56-55-34-9-8-10-35(25-34)66-22-21-59-17-19-60(20-18-59)39-26-38(57-58-44(39)51)36-11-6-7-12-41(36)62;1-28-22-39(59(26-28)45(62)42(47(3,4)5)53-46(63)48(49)18-19-48)44(61)51-25-31-11-10-30(41-29(2)52-27-65-41)23-36(31)55-54-32-12-14-33(15-13-32)64-34-16-20-58(21-17-34)38-24-37(56-57-43(38)50)35-8-6-7-9-40(35)60/h8-9,11-12,15-16,18-19,21-22,25-30,34,49H,5-7,10,13-14,17,20,23-24,31-33H2,1-4H3,(H,61,70)(H,62,63,64)(H,65,71,72);5,9-12,22-26,30,41H,6-8,13-21,27-29H2,1-4H3,(H,53,65)(H,54,55,56)(H,57,64,66);6-14,24-26,29-30,40,43,62H,15-23,27-28H2,1-5H3,(H2,51,58)(H,52,63)(H,54,65);6-15,23-24,27-28,34,39,42,60H,16-22,25-26H2,1-5H3,(H2,50,57)(H,51,61)(H,53,63)/b67-66+;59-58+;56-55+;55-54+/t;;30-,40+,43+;28-,39+,42+/m..00/s1
InChIKeyZRKROCVAVSBGCL-GSHMNEAOSA-N
XLogP32.86
TPSA857.53 Ų
H-Bond Donors14
H-Bond Acceptors59
Rotatable Bonds74
Heavy Atoms282
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003899.93
LogP ≤ 532.86
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1059

Analyze (2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide?
The IUPAC name of (2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide (CID 165109318) is (2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide.
What is the SMILES notation for (2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide?
The canonical SMILES for (2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide is COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)CCCNC(=O)CCCCCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(C)c5)c(Cl)c4)ncnc3cc2C)o1.COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCN(CC(=O)CCCNC(=O)COc2c(OC)cc(/N=N/c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2OC)CC1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(/N=N/c2ccc(OC3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)cc2)c1.Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(/N=N/c2cccc(OCCN3CCN(c4cc(-c5ccccc5O)nnc4N)CC3)c2)c1.
What is the InChIKey of (2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide?
The InChIKey is ZRKROCVAVSBGCL-GSHMNEAOSA-N. The full InChI is InChI=1S/C59H59ClN8O10.C51H57FN10O10.C49H58FN11O5S.C48H55FN10O5S/c1-35-11-8-12-37(25-35)32-76-51-21-18-38(27-46(51)60)64-57-44-30-43(36(2)26-48(44)62-34-63-57)50-22-19-41(78-50)14-6-5-7-17-54(70)61-24-10-13-40(69)33-77-56-52(74-3)28-39(29-53(56)75-4)66-67-47-16-9-15-42-45(47)31-68(59(42)73)49-20-23-55(71)65-58(49)72;1-31-22-32(11-12-38(31)52)56-49-36-25-43(42(68-2)26-40(36)54-30-55-49)71-21-7-16-60-17-19-61(20-18-60)27-34(63)8-6-15-53-47(65)29-72-48-44(69-3)23-33(24-45(48)70-4)58-59-39-10-5-9-35-37(39)28-62(51(35)67)41-13-14-46(64)57-50(41)66;1-30-23-40(61(28-30)46(64)43(48(3,4)5)54-47(65)49(50)15-16-49)45(63)52-27-33-14-13-32(42-31(2)53-29-67-42)24-37(33)56-55-34-9-8-10-35(25-34)66-22-21-59-17-19-60(20-18-59)39-26-38(57-58-44(39)51)36-11-6-7-12-41(36)62;1-28-22-39(59(26-28)45(62)42(47(3,4)5)53-46(63)48(49)18-19-48)44(61)51-25-31-11-10-30(41-29(2)52-27-65-41)23-36(31)55-54-32-12-14-33(15-13-32)64-34-16-20-58(21-17-34)38-24-37(56-57-43(38)50)35-8-6-7-9-40(35)60/h8-9,11-12,15-16,18-19,21-22,25-30,34,49H,5-7,10,13-14,17,20,23-24,31-33H2,1-4H3,(H,61,70)(H,62,63,64)(H,65,71,72);5,9-12,22-26,30,41H,6-8,13-21,27-29H2,1-4H3,(H,53,65)(H,54,55,56)(H,57,64,66);6-14,24-26,29-30,40,43,62H,15-23,27-28H2,1-5H3,(H2,51,58)(H,52,63)(H,54,65);6-15,23-24,27-28,34,39,42,60H,16-22,25-26H2,1-5H3,(H2,50,57)(H,51,61)(H,53,63)/b67-66+;59-58+;56-55+;55-54+/t;;30-,40+,43+;28-,39+,42+/m..00/s1.
What are the key properties of (2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide?
(2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide has a molecular weight of 3899.93 g/mol, XLogP of 32.86, 74 rotatable bonds, 14 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[[2-[[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]phenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;(2R,4S)-N-[[2-[[4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-4-yl]oxyphenyl]diazenyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxamide;6-[5-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-7-methylquinazolin-6-yl]furan-2-yl]-N-[5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-4-oxopentyl]hexanamide;2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide is sourced from PubChem (CID 165109318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).