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

C23H20N4O2S — CID 90388494

IUPACN-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1OC
InChIInChI=1S/C23H20N4O2S/c1-14-5-4-6-15-11-20(30-23(14)15)17-13-24-22-10-9-21(26-27(17)22)25-16-7-8-18(28-2)19(12-16)29-3/h4-13H,1-3H3,(H,25,26)
InChIKeyCMUMTRNYYZLJQS-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.68
Rot. Bonds5

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

N-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90388494) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID90388494
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1OC
InChIInChI=1S/C23H20N4O2S/c1-14-5-4-6-15-11-20(30-23(14)15)17-13-24-22-10-9-21(26-27(17)22)25-16-7-8-18(28-2)19(12-16)29-3/h4-13H,1-3H3,(H,25,26)
InChIKeyCMUMTRNYYZLJQS-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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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 90388494) is N-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is COc1ccc(Nc2ccc3ncc(-c4cc5cccc(C)c5s4)n3n2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is CMUMTRNYYZLJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-14-5-4-6-15-11-20(30-23(14)15)17-13-24-22-10-9-21(26-27(17)22)25-16-7-8-18(28-2)19(12-16)29-3/h4-13H,1-3H3,(H,25,26).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
N-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[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 N-(3,4-dimethoxyphenyl)-3-(7-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90388494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).