3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine

C23H20N4O2S — CID 78428014

IUPAC3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3nc(C)c(-c4cc5ccccc5s4)n3n2)cc1OC
InChIInChI=1S/C23H20N4O2S/c1-14-23(20-12-15-6-4-5-7-19(15)30-20)27-22(24-14)11-10-21(26-27)25-16-8-9-17(28-2)18(13-16)29-3/h4-13H,1-3H3,(H,25,26)
InChIKeyCNGPBSHYVGKCGL-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.68
Rot. Bonds5

About 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine

3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine (PubChem CID 78428014) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine
PubChem CID78428014
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3nc(C)c(-c4cc5ccccc5s4)n3n2)cc1OC
InChIInChI=1S/C23H20N4O2S/c1-14-23(20-12-15-6-4-5-7-19(15)30-20)27-22(24-14)11-10-21(26-27)25-16-8-9-17(28-2)18(13-16)29-3/h4-13H,1-3H3,(H,25,26)
InChIKeyCNGPBSHYVGKCGL-UHFFFAOYSA-N
XLogP5.68
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-benzothiophen-2-yl)-2-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 90388067
3-(1-benzothiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-amine;3,4,5-trimethoxyaniline
CID 90388654
N-(3,4-dimethoxyphenyl)-3-(7-propan-2-yloxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 78426690
N-(3,4-dimethoxyphenyl)-3-(5,6,7-trimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 90388069
5-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-2-methylbenzoic acid
CID 90393494
3-[6-(3,4-dimethoxyanilino)imidazo[1,2-b]pyridazin-3-yl]phenol
CID 78427884
6-N-(3,4-dimethoxyphenyl)-2-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112877687
N-(3,4-dimethoxyphenyl)-3-(1-prop-2-enylindol-2-yl)imidazo[1,2-b]pyridazin-6-amine
CID 90388347
N-(3-chloro-4-methoxyphenyl)-6-(2-methylimidazo[1,2-a]pyridin-3-yl)pyridin-2-amine
CID 122578342
3-aminobenzoic acid;3-[[3-(5,6-dimethoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]benzoic acid
CID 122447013
N-(3-chlorophenyl)-3-[(3,4-dimethoxyanilino)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 59339061
4-N-(3,4-dimethoxyphenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80748315

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine (CID 78428014) is 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine is COc1ccc(Nc2ccc3nc(C)c(-c4cc5ccccc5s4)n3n2)cc1OC.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is CNGPBSHYVGKCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-14-23(20-12-15-6-4-5-7-19(15)30-20)27-22(24-14)11-10-21(26-27)25-16-8-9-17(28-2)18(13-16)29-3/h4-13H,1-3H3,(H,25,26).
What are the key properties of 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine?
3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 416.51 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-N-(3,4-dimethoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 78428014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).