3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane

C109H105ClF6N18O13 — CID 167531706

IUPAC3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane
SMILESC.CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)nn(C3CCC(O)CC3)c2n1.CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Cc1ccc(Oc2ccnc(N)c2Cl)c(F)c1.CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Cc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1.O=C(Cc1ccc(Oc2ncnc3nc[nH]c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C31H27F2N3O5.C27H39N7O.C26H20ClF2N3O4.C24H15F2N5O3.CH4/c1-5-40-30-17-36(24-8-7-20(32)12-18(24)2)35-31(30)25(37)14-19-6-9-27(22(33)13-19)41-26-10-11-34-23-16-29(39-4)28(38-3)15-21(23)26;1-3-4-13-28-27-29-18-24-25(31-34(26(24)30-27)22-9-11-23(35)12-10-22)21-7-5-20(6-8-21)19-33-16-14-32(2)15-17-33;1-2-35-21-10-12-32(17-6-4-16(28)5-7-17)26(34)23(21)19(33)14-15-3-8-20(18(29)13-15)36-22-9-11-31-25(30)24(22)27;25-15-4-6-16(7-5-15)31-9-1-2-17(24(31)33)19(32)11-14-3-8-20(18(26)10-14)34-23-21-22(28-12-27-21)29-13-30-23;/h6-13,15-17H,5,14H2,1-4H3;5-8,18,22-23,35H,3-4,9-17,19H2,1-2H3,(H,28,29,30);3-13H,2,14H2,1H3,(H2,30,31);1-10,12-13H,11H2,(H,27,28,29,30);1H4
InChIKeyABELZKAKSAYPFP-UHFFFAOYSA-N
MW2024.59 g/mol
LogP20.57
Rot. Bonds32

About 3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane

3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane (PubChem CID 167531706) has the molecular formula C109H105ClF6N18O13 and a molecular weight of 2024.59 g/mol. Its IUPAC name is 3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane.

Molecular Properties

Compound Name3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane
PubChem CID167531706
Molecular FormulaC109H105ClF6N18O13
Molecular Weight2024.59 g/mol
Exact Mass2022.77
IUPAC Name3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane
SMILESC.CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)nn(C3CCC(O)CC3)c2n1.CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Cc1ccc(Oc2ccnc(N)c2Cl)c(F)c1.CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Cc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1.O=C(Cc1ccc(Oc2ncnc3nc[nH]c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C31H27F2N3O5.C27H39N7O.C26H20ClF2N3O4.C24H15F2N5O3.CH4/c1-5-40-30-17-36(24-8-7-20(32)12-18(24)2)35-31(30)25(37)14-19-6-9-27(22(33)13-19)41-26-10-11-34-23-16-29(39-4)28(38-3)15-21(23)26;1-3-4-13-28-27-29-18-24-25(31-34(26(24)30-27)22-9-11-23(35)12-10-22)21-7-5-20(6-8-21)19-33-16-14-32(2)15-17-33;1-2-35-21-10-12-32(17-6-4-16(28)5-7-17)26(34)23(21)19(33)14-15-3-8-20(18(29)13-15)36-22-9-11-31-25(30)24(22)27;25-15-4-6-16(7-5-15)31-9-1-2-17(24(31)33)19(32)11-14-3-8-20(18(26)10-14)34-23-21-22(28-12-27-21)29-13-30-23;/h6-13,15-17H,5,14H2,1-4H3;5-8,18,22-23,35H,3-4,9-17,19H2,1-2H3,(H,28,29,30);3-13H,2,14H2,1H3,(H2,30,31);1-10,12-13H,11H2,(H,27,28,29,30);1H4
InChIKeyABELZKAKSAYPFP-UHFFFAOYSA-N
XLogP20.57
TPSA366.24 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002024.59
LogP ≤ 520.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane with MolForge

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Related Compounds

N-[[6-(3-chloro-5-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;N-[[6-(3,4-dichlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N-dimethylpyridin-2-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-methyl-3H-isoindol-1-one
CID 157161278
4-amino-5-fluoro-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 157274746
7-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-one;7-[2-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-one;7-[2-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-one;7-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-5-(4-fluorophenyl)-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-one;7-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-5-(4-fluorophenyl)-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-one;5-(4-fluorophenyl)-7-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]acetyl]-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-one
CID 157793872
4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;[(2R)-1-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate;5-fluoro-4-methyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 158260021
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;2-fluoro-N-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide;(3S)-3-hydroxy-4-oxopentanoic acid;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 158770738
1-tert-butyl-3-(4-chlorophenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-propan-2-ylbenzimidazol-2-one;1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-2-methylpropan-1-one;6-(2,6-dichlorophenyl)-8-methyl-2-(3-propan-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;4-[4-(4-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1H-imidazol-5-yl]pyridine;trimethyl-[5-methyl-2-(2-methylheptadecanoyloxy)-4-oxohexyl]azanium
CID 158935121
6,7-dimethoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinazoline;2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;4-[[6-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline;methane;3-methoxy-8-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-1,5-naphthyridine;4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinazoline
CID 159726876
6-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-(4-fluorophenyl)-3-methylimidazo[4,5-b]pyridin-5-one;6-[2-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-(4-fluorophenyl)-3-methylimidazo[4,5-b]pyridin-5-one;6-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-4-(4-fluorophenyl)-3-methylimidazo[4,5-b]pyridin-5-one;5-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-7-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-one;6-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-4-(4-fluorophenyl)-3-methylimidazo[4,5-b]pyridin-5-one;4-(4-fluorophenyl)-6-[2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]acetyl]-3-methylimidazo[4,5-b]pyridin-5-one
CID 159906320
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine;1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;2-fluoro-N-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide;(3S)-3-hydroxy-4-oxopentanoic acid;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 160221005
6-N-benzyl-9-propan-2-yl-2-N-[(2R)-1-propan-2-yloxybutan-2-yl]purine-2,6-diamine;1-tert-butyl-3-(4-chlorophenyl)-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-propan-2-ylbenzimidazol-2-one;1-[2-chloro-4-[[(6S)-6-(hydroxymethyl)-7-methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-9-ium-10-yl]amino]phenyl]-2-methylpropan-1-one;4-[4-(4-fluorophenyl)-2-(4-propan-2-yloxyphenyl)-1H-imidazol-5-yl]pyridine;trimethyl-(5-methyl-2-octadecanoyloxy-4-oxohexyl)azanium
CID 160280660
5-(1-cyclohexylpyrazol-4-yl)-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine;1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;2-fluoro-N-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide;(3S)-3-hydroxy-4-oxopentanoic acid;2-[4-[3-(quinolin-6-ylmethyl)-1,2-dihydrotriazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 160476032
6,7-dimethoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinazoline;2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide;7-methoxy-4-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;7-methoxy-4-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethoxy]quinoline;3-methoxy-8-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]-1,5-naphthyridine
CID 160821767

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane?
The IUPAC name of 3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane (CID 167531706) is 3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane.
What is the SMILES notation for 3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane?
The canonical SMILES for 3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane is C.CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)nn(C3CCC(O)CC3)c2n1.CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Cc1ccc(Oc2ccnc(N)c2Cl)c(F)c1.CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Cc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1.O=C(Cc1ccc(Oc2ncnc3nc[nH]c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane?
The InChIKey is ABELZKAKSAYPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O5.C27H39N7O.C26H20ClF2N3O4.C24H15F2N5O3.CH4/c1-5-40-30-17-36(24-8-7-20(32)12-18(24)2)35-31(30)25(37)14-19-6-9-27(22(33)13-19)41-26-10-11-34-23-16-29(39-4)28(38-3)15-21(23)26;1-3-4-13-28-27-29-18-24-25(31-34(26(24)30-27)22-9-11-23(35)12-10-22)21-7-5-20(6-8-21)19-33-16-14-32(2)15-17-33;1-2-35-21-10-12-32(17-6-4-16(28)5-7-17)26(34)23(21)19(33)14-15-3-8-20(18(29)13-15)36-22-9-11-31-25(30)24(22)27;25-15-4-6-16(7-5-15)31-9-1-2-17(24(31)33)19(32)11-14-3-8-20(18(26)10-14)34-23-21-22(28-12-27-21)29-13-30-23;/h6-13,15-17H,5,14H2,1-4H3;5-8,18,22-23,35H,3-4,9-17,19H2,1-2H3,(H,28,29,30);3-13H,2,14H2,1H3,(H2,30,31);1-10,12-13H,11H2,(H,27,28,29,30);1H4.
What are the key properties of 3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane?
3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane has a molecular weight of 2024.59 g/mol, XLogP of 20.57, 32 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-4-ethoxy-1-(4-fluorophenyl)pyridin-2-one;4-[6-(butylamino)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazol-3-yl]ethanone;1-(4-fluorophenyl)-3-[2-[3-fluoro-4-(7H-purin-6-yloxy)phenyl]acetyl]pyridin-2-one;methane is sourced from PubChem (CID 167531706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).