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

C23H20N4OS — CID 90393310

IUPACN-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cccc2cc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)sc12
InChIInChI=1S/C23H20N4OS/c1-14-7-8-17(11-15(14)2)25-21-9-10-22-24-13-18(27(22)26-21)20-12-16-5-4-6-19(28-3)23(16)29-20/h4-13H,1-3H3,(H,25,26)
InChIKeyAMEKAIDHTKPNSG-UHFFFAOYSA-N
MW400.51 g/mol
LogP5.98
Rot. Bonds4

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

N-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 90393310) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID90393310
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC NameN-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1cccc2cc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)sc12
InChIInChI=1S/C23H20N4OS/c1-14-7-8-17(11-15(14)2)25-21-9-10-22-24-13-18(27(22)26-21)20-12-16-5-4-6-19(28-3)23(16)29-20/h4-13H,1-3H3,(H,25,26)
InChIKeyAMEKAIDHTKPNSG-UHFFFAOYSA-N
XLogP5.98
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.98
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-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 90393310) is N-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is COc1cccc2cc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)sc12.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is AMEKAIDHTKPNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-14-7-8-17(11-15(14)2)25-21-9-10-22-24-13-18(27(22)26-21)20-12-16-5-4-6-19(28-3)23(16)29-20/h4-13H,1-3H3,(H,25,26).
What are the key properties of N-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
N-(3,4-dimethylphenyl)-3-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 400.51 g/mol, XLogP of 5.98, 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-(7-methoxy-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 90393310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).