4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

C20H17N5O4 — CID 71525804

IUPAC4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)nc1OC
InChIInChI=1S/C20H17N5O4/c1-28-16-7-8-17(23-19(16)29-2)22-15-11-14(24-25-10-9-21-18(15)25)12-3-5-13(6-4-12)20(26)27/h3-11H,1-2H3,(H,22,23)(H,26,27)
InChIKeyPKHBCONBODBTHI-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.25
Rot. Bonds6

About 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 71525804) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID71525804
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)nc1OC
InChIInChI=1S/C20H17N5O4/c1-28-16-7-8-17(23-19(16)29-2)22-15-11-14(24-25-10-9-21-18(15)25)12-3-5-13(6-4-12)20(26)27/h3-11H,1-2H3,(H,22,23)(H,26,27)
InChIKeyPKHBCONBODBTHI-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

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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]benzoic acid?
The IUPAC name of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 71525804) is 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is COc1ccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)nc1OC.
What is the InChIKey of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is PKHBCONBODBTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-28-16-7-8-17(23-19(16)29-2)22-15-11-14(24-25-10-9-21-18(15)25)12-3-5-13(6-4-12)20(26)27/h3-11H,1-2H3,(H,22,23)(H,26,27).
What are the key properties of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
4-[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 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 71525804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).