4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide

C28H27N7O4 — CID 71525895

IUPAC4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCc4ccn(C)c(=O)c4)cc3)nn3ccnc23)nc1OC
InChIInChI=1S/C28H27N7O4/c1-34-14-11-18(16-25(34)36)10-12-30-27(37)20-6-4-19(5-7-20)21-17-22(26-29-13-15-35(26)33-21)31-24-9-8-23(38-2)28(32-24)39-3/h4-9,11,13-17H,10,12H2,1-3H3,(H,30,37)(H,31,32)
InChIKeyWXLFLIUHCHLPFP-UHFFFAOYSA-N
MW525.57 g/mol
LogP3.22
Rot. Bonds9

About 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide

4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide (PubChem CID 71525895) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide
PubChem CID71525895
Molecular FormulaC28H27N7O4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Name4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCc4ccn(C)c(=O)c4)cc3)nn3ccnc23)nc1OC
InChIInChI=1S/C28H27N7O4/c1-34-14-11-18(16-25(34)36)10-12-30-27(37)20-6-4-19(5-7-20)21-17-22(26-29-13-15-35(26)33-21)31-24-9-8-23(38-2)28(32-24)39-3/h4-9,11,13-17H,10,12H2,1-3H3,(H,30,37)(H,31,32)
InChIKeyWXLFLIUHCHLPFP-UHFFFAOYSA-N
XLogP3.22
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide?
The IUPAC name of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide (CID 71525895) is 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide.
What is the SMILES notation for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide?
The canonical SMILES for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide is COc1ccc(Nc2cc(-c3ccc(C(=O)NCCc4ccn(C)c(=O)c4)cc3)nn3ccnc23)nc1OC.
What is the InChIKey of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide?
The InChIKey is WXLFLIUHCHLPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O4/c1-34-14-11-18(16-25(34)36)10-12-30-27(37)20-6-4-19(5-7-20)21-17-22(26-29-13-15-35(26)33-21)31-24-9-8-23(38-2)28(32-24)39-3/h4-9,11,13-17H,10,12H2,1-3H3,(H,30,37)(H,31,32).
What are the key properties of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide?
4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide has a molecular weight of 525.57 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[2-(1-methyl-2-oxo-4-pyridinyl)ethyl]benzamide is sourced from PubChem (CID 71525895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).