3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole

C90H82F3N15O6 — CID 158380271

IUPAC3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole
SMILESCOc1ncc2c(Oc3cc(C)cc(CN4CCCCC4)c3)noc2c1C#Cc1cc(C)c2cnc(C)nc2c1.Cc1cc2cc(C#Cc3ncc(C)c4c(Oc5cccc(N(C)C)c5)coc34)nnc2cc1C.Cc1ccc2c(Cc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
InChIInChI=1S/C32H31N5O3.C30H27F3N6O.C28H24N4O2/c1-20-12-24(19-37-10-6-5-7-11-37)15-25(13-20)39-32-28-18-34-31(38-4)26(30(28)40-36-32)9-8-23-14-21(2)27-17-33-22(3)35-29(27)16-23;1-20-5-7-26-27(36-40-29(26)25(20)8-6-24-18-34-28-4-3-9-35-39(24)28)17-21-14-22(16-23(15-21)30(31,32)33)19-38-12-10-37(2)11-13-38;1-17-11-20-13-21(30-31-25(20)12-18(17)2)9-10-24-28-27(19(3)15-29-24)26(16-33-28)34-23-8-6-7-22(14-23)32(4)5/h12-18H,5-7,10-11,19H2,1-4H3;3-5,7,9,14-16,18H,10-13,17,19H2,1-2H3;6-8,11-16H,1-5H3
InChIKeyGVRXCRHJRNPULR-UHFFFAOYSA-N
MW1526.74 g/mol
LogP17.17
Rot. Bonds12

About 3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole

3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole (PubChem CID 158380271) has the molecular formula C90H82F3N15O6 and a molecular weight of 1526.74 g/mol. Its IUPAC name is 3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole
PubChem CID158380271
Molecular FormulaC90H82F3N15O6
Molecular Weight1526.74 g/mol
Exact Mass1525.65
IUPAC Name3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole
SMILESCOc1ncc2c(Oc3cc(C)cc(CN4CCCCC4)c3)noc2c1C#Cc1cc(C)c2cnc(C)nc2c1.Cc1cc2cc(C#Cc3ncc(C)c4c(Oc5cccc(N(C)C)c5)coc34)nnc2cc1C.Cc1ccc2c(Cc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
InChIInChI=1S/C32H31N5O3.C30H27F3N6O.C28H24N4O2/c1-20-12-24(19-37-10-6-5-7-11-37)15-25(13-20)39-32-28-18-34-31(38-4)26(30(28)40-36-32)9-8-23-14-21(2)27-17-33-22(3)35-29(27)16-23;1-20-5-7-26-27(36-40-29(26)25(20)8-6-24-18-34-28-4-3-9-35-39(24)28)17-21-14-22(16-23(15-21)30(31,32)33)19-38-12-10-37(2)11-13-38;1-17-11-20-13-21(30-31-25(20)12-18(17)2)9-10-24-28-27(19(3)15-29-24)26(16-33-28)34-23-8-6-7-22(14-23)32(4)5/h12-18H,5-7,10-11,19H2,1-4H3;3-5,7,9,14-16,18H,10-13,17,19H2,1-2H3;6-8,11-16H,1-5H3
InChIKeyGVRXCRHJRNPULR-UHFFFAOYSA-N
XLogP17.17
TPSA213.38 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.74
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole with MolForge

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Related Compounds

3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)sulfanyl]-6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazole;N,N-dimethyl-4-[3-[7-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-[1,2]oxazolo[5,4-c]pyridin-3-yl]propyl]aniline;6-propoxy-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[3-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenoxy]propyl]-[1,2]oxazolo[4,5-b]pyridine
CID 159035789
7-[2-(2H-benzotriazol-5-yl)ethynyl]-5-ethyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]furo[2,3-c]pyridine;N-[[7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]methyl]-N-methyl-1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanamine;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-b]pyridine
CID 162260701
2,3-Ditert-butyl-1-benzofuran;4,5-ditert-butyl-1,2-benzoxazole;5,6-ditert-butyl-1,3-benzoxazole;5,6-ditert-butylfuro[2,3-b]pyridine;5,6-ditert-butylfuro[3,2-b]pyridine;4,5-ditert-butylfuro[2,3-c]pyridine;7,8-ditert-butylimidazo[1,5-c]pyrimidine;1,2-ditert-butylindolizine;6,7-ditert-butylpyrazolo[1,5-a]pyrazine;2,3-ditert-butylpyrazolo[1,5-a]pyridine;5,6-ditert-butylpyrrolo[1,2-b]pyridazine;5,6-ditert-butyltriazolo[1,5-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[1,5-a]pyridine;6,7-ditert-butyl-[1,2,4]triazolo[4,3-a]pyridine;methane
CID 158431370
1,12-Dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;7-methyl-6-(1-methylpyrazin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;7-methyl-6-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[3,2-b]pyridine
CID 158578027
2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3,4-dimethylbenzo[e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3,5-dimethylbenzo[e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-6H-cyclopenta[e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-3-methylbenzo[e]benzimidazole;2-[2-(8-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-[1,2,4]triazolo[5,1-a]isoquinoline;2-[2-(8-ethyl-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-3-methylbenzo[e]benzimidazole
CID 159466857
4-([1]Benzofuro[3,2-b]pyridin-3-yl)-5-methyl-12,18-dioxa-3,6-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;4-dibenzofuran-3-yl-3,5-dimethyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;4-dibenzofuran-3-yl-3-methyl-12-oxa-5,6,18-triaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;4-(2,4-dimethyldibenzofuran-3-yl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
CID 159984044
3-[(E)-2-[3-(1,2-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylbenzaldehyde;3-[(E)-2-[3-(1,3-benzoxazol-6-yl)-2-methylphenyl]ethenyl]-4-methylbenzaldehyde;6-[3-[(E)-2-(5-ethenyl-2-methylphenyl)ethenyl]-2-methylphenyl]-2-methyl-1,3-benzoxazole;3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-methylbenzaldehyde;3-[(E)-2-(3-imidazo[1,2-a]pyridin-6-yl-2-methylphenyl)ethenyl]-4-methylbenzaldehyde;4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyridin-2-ylphenyl)ethenyl]benzaldehyde;4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]benzaldehyde
CID 160034334
4-([1]Benzofuro[3,2-b]pyridin-3-yl)-5-methyl-12,18-dioxa-3,6-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;4-([1]benzofuro[3,2-c]pyridin-3-yl)-3-methyl-12,18-dioxa-5,6-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene;4-dibenzofuran-3-yl-3,5-dimethyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;4-(2,4-dimethyldibenzofuran-3-yl)-3,5-dimethyl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
CID 160353702
2-[2-[5,8-bis(trideuteriomethyl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]ethyl]-3-methylbenzo[e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3,4-dimethylbenzo[e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3,5-dimethylbenzo[e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-6H-cyclopenta[e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-3-methylbenzo[e]benzimidazole
CID 160443160
5-propan-2-yl-2,3-dihydro-1H-cyclopenta[c]isoquinoline;7-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-f]isoquinoline;5-propan-2-yl-2,3-dihydrofuro[3,2-c]isoquinoline;6-propan-2-yl-1,2-dihydrofuro[3,2-f]isoquinoline;6-propan-2-yl-2,3-dihydrofuro[2,3-f]isoquinoline;6-propan-2-yl-4H-[1,3]dioxino[5,4-c]isoquinoline;4-propan-2-yl-[1,3]dioxolo[4,5-f]isoquinoline;5-propan-2-yl-[1,3]dioxolo[4,5-f]isoquinoline;5-propan-2-ylfuro[3,2-c]isoquinoline;6-propan-2-ylfuro[2,3-f]isoquinoline;6-propan-2-ylfuro[3,2-f]isoquinoline;1-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;4-propan-2-yl-1,8-naphthyridine;7-propan-2-yl-[1,2]oxazolo[4,5-b]pyridine;1-propan-2-ylphthalazine;2-propan-2-ylquinoline;4-propan-2-ylquinoline
CID 160641078
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(1-methylindazol-6-yl)-1,2-oxazol-5-yl]methoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyrimidin-5-ylphenoxy)propan-2-ol;1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate
CID 160786452
2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3,4-dimethylbenzo[e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3,5-dimethylbenzo[e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-6H-cyclopenta[e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methylfuro[2,3-e]benzimidazole;2-[2-(5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-3-methylbenzo[e]benzimidazole;2-[2-(8-ethyl-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-3-methylbenzo[e]benzimidazole;2-[2-(8-ethyl-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)ethyl]-[1,2,4]triazolo[5,1-a]isoquinoline
CID 160884593

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?
The IUPAC name of 3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole (CID 158380271) is 3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole is COc1ncc2c(Oc3cc(C)cc(CN4CCCCC4)c3)noc2c1C#Cc1cc(C)c2cnc(C)nc2c1.Cc1cc2cc(C#Cc3ncc(C)c4c(Oc5cccc(N(C)C)c5)coc34)nnc2cc1C.Cc1ccc2c(Cc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.
What is the InChIKey of 3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?
The InChIKey is GVRXCRHJRNPULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3.C30H27F3N6O.C28H24N4O2/c1-20-12-24(19-37-10-6-5-7-11-37)15-25(13-20)39-32-28-18-34-31(38-4)26(30(28)40-36-32)9-8-23-14-21(2)27-17-33-22(3)35-29(27)16-23;1-20-5-7-26-27(36-40-29(26)25(20)8-6-24-18-34-28-4-3-9-35-39(24)28)17-21-14-22(16-23(15-21)30(31,32)33)19-38-12-10-37(2)11-13-38;1-17-11-20-13-21(30-31-25(20)12-18(17)2)9-10-24-28-27(19(3)15-29-24)26(16-33-28)34-23-8-6-7-22(14-23)32(4)5/h12-18H,5-7,10-11,19H2,1-4H3;3-5,7,9,14-16,18H,10-13,17,19H2,1-2H3;6-8,11-16H,1-5H3.
What are the key properties of 3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole?
3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole has a molecular weight of 1526.74 g/mol, XLogP of 17.17, 12 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-(6,7-dimethylcinnolin-3-yl)ethynyl]-4-methylfuro[2,3-c]pyridin-3-yl]oxy-N,N-dimethylaniline;7-[2-(2,5-dimethylquinazolin-7-yl)ethynyl]-6-methoxy-3-[3-methyl-5-(piperidin-1-ylmethyl)phenoxy]-[1,2]oxazolo[4,5-c]pyridine;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 158380271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).