N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

C138H120N24S6 — CID 159890050

IUPACN-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C
InChIInChI=1S/6C23H20N4S/c6*1-14-7-8-18(11-16(14)3)25-21-9-10-22-24-13-19(27(22)26-21)20-12-17-6-4-5-15(2)23(17)28-20/h6*4-13H,1-3H3,(H,25,26)
InChIKeyNUQDNGZDUNSRAQ-UHFFFAOYSA-N
MW2307.05 g/mol
LogP37.68
Rot. Bonds18

About N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 159890050) has the molecular formula C138H120N24S6 and a molecular weight of 2307.05 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID159890050
Molecular FormulaC138H120N24S6
Molecular Weight2307.05 g/mol
Exact Mass2304.85
IUPAC NameN-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C
InChIInChI=1S/6C23H20N4S/c6*1-14-7-8-18(11-16(14)3)25-21-9-10-22-24-13-19(27(22)26-21)20-12-17-6-4-5-15(2)23(17)28-20/h6*4-13H,1-3H3,(H,25,26)
InChIKeyNUQDNGZDUNSRAQ-UHFFFAOYSA-N
XLogP37.68
TPSA253.32 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002307.05
LogP ≤ 537.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

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Related Compounds

N-(3,4-dimethylphenyl)-3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 121419101
3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 137024832
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine
CID 145664888
N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-ethyl-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 157325130
tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
CID 158864873
N-(1-benzothiophen-5-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2-(1,1-difluoroethyl)-5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(2,3-dihydro-1H-inden-2-yl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;2,5-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;methane;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;5-methyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 159281192
N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-difluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(3,5-dimethylphenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;N-(4-fluorophenyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;7-methyl-N-(4-methylphenyl)imidazo[1,2-a]pyrimidin-5-amine;5-methyl-N-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 160204100
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(4-methylimidazol-1-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine;methane
CID 161234517
5-[1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-5-[1-(thiophen-2-ylmethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 161297990
3-(4,4-dimethylpiperazin-4-ium-1-yl)-1-methyl-5-propan-2-ylindazole;1,3-dimethyl-5-propan-2-ylpyrazolo[4,3-d]pyrimidine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)pyrazolo[4,3-d]pyrimidine;1-methyl-5-[(2S)-1-methyl-4-propan-2-ylpiperazin-2-yl]indazole;1-methyl-5-[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]indazole;1-methyl-5-(2-methyl-5-propan-2-yl-3-pyridinyl)pyrazolo[4,5-b]pyridine;1-methyl-5-propan-2-yl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazole;2-propan-2-yl-5-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole;5-propan-2-yl-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole;6-(4-propan-2-ylpyrimidin-2-yl)quinolin-2-amine
CID 161533387
bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);2-(3H-dibenzothiophen-3-id-4-yl)quinoline;tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);9-methyl-1-quinolin-2-yl-2H-carbazol-2-ide;tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 162192512
5-[3-[7-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]pyridin-3-amine
CID 162602273

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 159890050) is N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.Cc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is NUQDNGZDUNSRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/6C23H20N4S/c6*1-14-7-8-18(11-16(14)3)25-21-9-10-22-24-13-19(27(22)26-21)20-12-17-6-4-5-15(2)23(17)28-20/h6*4-13H,1-3H3,(H,25,26).
What are the key properties of N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 2307.05 g/mol, XLogP of 37.68, 18 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 159890050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).