3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

C25H26N6O2 — CID 86682734

IUPAC3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCC1(C)CCN(c2cccc(Nc3cc(-c4cccc(C(=O)O)c4)nn4ccnc34)n2)CC1
InChIInChI=1S/C25H26N6O2/c1-25(2)9-12-30(13-10-25)22-8-4-7-21(28-22)27-20-16-19(29-31-14-11-26-23(20)31)17-5-3-6-18(15-17)24(32)33/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,27,28)(H,32,33)
InChIKeyKOLZHRHCNWFURW-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.86
Rot. Bonds5

About 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 86682734) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID86682734
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCC1(C)CCN(c2cccc(Nc3cc(-c4cccc(C(=O)O)c4)nn4ccnc34)n2)CC1
InChIInChI=1S/C25H26N6O2/c1-25(2)9-12-30(13-10-25)22-8-4-7-21(28-22)27-20-16-19(29-31-14-11-26-23(20)31)17-5-3-6-18(15-17)24(32)33/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,27,28)(H,32,33)
InChIKeyKOLZHRHCNWFURW-UHFFFAOYSA-N
XLogP4.86
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
4-[8-Morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728190
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
4-[(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 845965
3-(1-p-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-benzoic acid
CID 721046

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 86682734) is 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.
What is the SMILES notation for 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is CC1(C)CCN(c2cccc(Nc3cc(-c4cccc(C(=O)O)c4)nn4ccnc34)n2)CC1.
What is the InChIKey of 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is KOLZHRHCNWFURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-25(2)9-12-30(13-10-25)22-8-4-7-21(28-22)27-20-16-19(29-31-14-11-26-23(20)31)17-5-3-6-18(15-17)24(32)33/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,27,28)(H,32,33).
What are the key properties of 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 86682734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).