3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

C20H17N5O4 — CID 71534336

IUPAC3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCOc1ccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)nc1OC
InChIInChI=1S/C20H17N5O4/c1-28-16-6-7-17(23-19(16)29-2)22-15-11-14(24-25-9-8-21-18(15)25)12-4-3-5-13(10-12)20(26)27/h3-11H,1-2H3,(H,22,23)(H,26,27)
InChIKeyLEXHYMPVHQZYKH-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.25
Rot. Bonds6

About 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 71534336) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID71534336
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCOc1ccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)nc1OC
InChIInChI=1S/C20H17N5O4/c1-28-16-6-7-17(23-19(16)29-2)22-15-11-14(24-25-9-8-21-18(15)25)12-4-3-5-13(10-12)20(26)27/h3-11H,1-2H3,(H,22,23)(H,26,27)
InChIKeyLEXHYMPVHQZYKH-UHFFFAOYSA-N
XLogP3.25
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 71534336) is 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.
What is the SMILES notation for 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is COc1ccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)nc1OC.
What is the InChIKey of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is LEXHYMPVHQZYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-28-16-6-7-17(23-19(16)29-2)22-15-11-14(24-25-9-8-21-18(15)25)12-4-3-5-13(10-12)20(26)27/h3-11H,1-2H3,(H,22,23)(H,26,27).
What are the key properties of 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 391.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 71534336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).