N-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

C25H24N4OS — CID 121419127

IUPACN-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1c(C)cc2cc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)sc2c1C
InChIInChI=1S/C25H24N4OS/c1-14-6-7-19(11-15(14)2)27-22-8-9-23-26-13-20(29(23)28-22)21-12-18-10-16(3)24(30-5)17(4)25(18)31-21/h6-13H,1-5H3,(H,27,28)
InChIKeyJGZDKESBRTVNBV-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.60
Rot. Bonds4

About N-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine

N-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (PubChem CID 121419127) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
PubChem CID121419127
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC NameN-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1c(C)cc2cc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)sc2c1C
InChIInChI=1S/C25H24N4OS/c1-14-6-7-19(11-15(14)2)27-22-8-9-23-26-13-20(29(23)28-22)21-12-18-10-16(3)24(30-5)17(4)25(18)31-21/h6-13H,1-5H3,(H,27,28)
InChIKeyJGZDKESBRTVNBV-UHFFFAOYSA-N
XLogP6.60
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.60
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-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine (CID 121419127) is N-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is COc1c(C)cc2cc(-c3cnc4ccc(Nc5ccc(C)c(C)c5)nn34)sc2c1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is JGZDKESBRTVNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-14-6-7-19(11-15(14)2)27-22-8-9-23-26-13-20(29(23)28-22)21-12-18-10-16(3)24(30-5)17(4)25(18)31-21/h6-13H,1-5H3,(H,27,28).
What are the key properties of N-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine?
N-(3,4-dimethylphenyl)-3-(6-methoxy-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 428.56 g/mol, XLogP of 6.60, 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-5,7-dimethyl-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 121419127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).