N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

C24H22N4OS — CID 90393510

IUPACN-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc2sc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)cc2cc1C
InChIInChI=1S/C24H22N4OS/c1-14-5-6-18(10-15(14)2)26-23-7-8-24-25-13-19(28(24)27-23)22-11-17-9-16(3)20(29-4)12-21(17)30-22/h5-13H,1-4H3,(H,26,27)
InChIKeyJPMYOLDVGDHYJO-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.29
Rot. Bonds4

About N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90393510) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID90393510
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC NameN-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cc2sc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)cc2cc1C
InChIInChI=1S/C24H22N4OS/c1-14-5-6-18(10-15(14)2)26-23-7-8-24-25-13-19(28(24)27-23)22-11-17-9-16(3)20(29-4)12-21(17)30-22/h5-13H,1-4H3,(H,26,27)
InChIKeyJPMYOLDVGDHYJO-UHFFFAOYSA-N
XLogP6.29
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 90393510) is N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is COc1cc2sc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)cc2cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is JPMYOLDVGDHYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-14-5-6-18(10-15(14)2)26-23-7-8-24-25-13-19(28(24)27-23)22-11-17-9-16(3)20(29-4)12-21(17)30-22/h5-13H,1-4H3,(H,26,27).
What are the key properties of N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 414.53 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-(6-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90393510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).