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

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

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Related Compounds

4-(3-(8-(5,6-Dimethoxypyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzamido)benzoic acid
CID 71457142
6-[4-(Benzyloxy)phenyl]-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196212
4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 9604961
4-[6-(3,4-Dimethoxyphenyl)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 25121551
4-((8-(4-Methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino)benzoic acid
CID 44555004
N-(2-cyclopropyl-3-methylimidazo[1,2-a]pyridin-6-yl)-4-(5-methoxy-2-pyridyl)benzamide
CID 45273642
4-[[3-[8-[(5,6-Dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid
CID 71074152
US10774086, Example 19
CID 134551554
4-[2-[2-(6-Methoxy-2-pyridinyl)ethynyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728572
4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzoic acid
CID 91895700
6-(4-Methoxyphenyl)-3-methyl-1-pyridin-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 2088728
(S)-3-(2-amino-3-phenylpropoxy)-N-ethyl-6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)pyridin-2-amine
CID 46226135

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).