1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone

C50H55ClN10O4 — CID 159265322

About 1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone

1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone (PubChem CID 159265322) has the molecular formula C50H55ClN10O4 and a molecular weight of 895.51 g/mol. Its IUPAC name is 1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone
• PubChem CID: 159265322
• Molecular Formula: C50H55ClN10O4
• Molecular Weight: 895.51 g/mol
• Exact Mass: 894.41
• IUPAC Name: 1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone
• SMILES: COc1ccc(CN(C)c2cc(Cl)nn3c(C(C)=O)cnc23)cc1.COc1ccc(CN(C)c2cc(Nc3cc(C)cc(C)c3)nn3c(C(C)=O)cnc23)cc1.Cc1cc(C)cc(N)c1
• InChI: InChI=1S/C25H27N5O2.C17H17ClN4O2.C8H11N/c1-16-10-17(2)12-20(11-16)27-24-13-22(25-26-14-23(18(3)31)30(25)28-24)29(4)15-19-6-8-21(32-5)9-7-19;1-11(23)15-9-19-17-14(8-16(18)20-22(15)17)21(2)10-12-4-6-13(24-3)7-5-12;1-6-3-7(2)5-8(9)4-6/h6-14H,15H2,1-5H3,(H,27,28);4-9H,10H2,1-3H3;3-5H,9H2,1-2H3
• InChIKey: KXAGYVDMGDPWHE-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 157.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.51
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone?

The IUPAC name of 1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone (CID 159265322) is 1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone.

What is the SMILES notation for 1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone?

The canonical SMILES for 1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone is COc1ccc(CN(C)c2cc(Cl)nn3c(C(C)=O)cnc23)cc1.COc1ccc(CN(C)c2cc(Nc3cc(C)cc(C)c3)nn3c(C(C)=O)cnc23)cc1.Cc1cc(C)cc(N)c1.

What is the InChIKey of 1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone?

The InChIKey is KXAGYVDMGDPWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2.C17H17ClN4O2.C8H11N/c1-16-10-17(2)12-20(11-16)27-24-13-22(25-26-14-23(18(3)31)30(25)28-24)29(4)15-19-6-8-21(32-5)9-7-19;1-11(23)15-9-19-17-14(8-16(18)20-22(15)17)21(2)10-12-4-6-13(24-3)7-5-12;1-6-3-7(2)5-8(9)4-6/h6-14H,15H2,1-5H3,(H,27,28);4-9H,10H2,1-3H3;3-5H,9H2,1-2H3.

What are the key properties of 1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone?

1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone has a molecular weight of 895.51 g/mol, XLogP of 10.05, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone;3,5-dimethylaniline;1-[6-(3,5-dimethylanilino)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]ethanone is sourced from PubChem (CID 159265322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).