methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate

C21H26N6O2 — CID 167450449

IUPACmethyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCCc1cc(-c2cnc3ccc(NC45CCC(C(=O)OC)(CC4)CC5)nn23)n[nH]1
InChIInChI=1S/C21H26N6O2/c1-3-14-12-15(25-24-14)16-13-22-18-5-4-17(26-27(16)18)23-21-9-6-20(7-10-21,8-11-21)19(28)29-2/h4-5,12-13H,3,6-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyZZOIGXCRLNKJEE-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.36
Rot. Bonds5

About methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 167450449) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID167450449
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Namemethyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCCc1cc(-c2cnc3ccc(NC45CCC(C(=O)OC)(CC4)CC5)nn23)n[nH]1
InChIInChI=1S/C21H26N6O2/c1-3-14-12-15(25-24-14)16-13-22-18-5-4-17(26-27(16)18)23-21-9-6-20(7-10-21,8-11-21)19(28)29-2/h4-5,12-13H,3,6-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyZZOIGXCRLNKJEE-UHFFFAOYSA-N
XLogP3.36
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[3-[[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]amino]-2-pyridinyl]propanoate
CID 142484354
methyl 4-[5-(5-fluoro-6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 10049895
ethyl 3-(4-fluorophenyl)-3-[4-(1H-pyrazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]propanoate
CID 58494455
methyl 2-amino-1-(2-methylpropyl)-5-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)pyridin-2-yl]cyclohexane-1-carboxylate
CID 123748283
4-[3-[1-(3-Aminopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-5-fluoro-2-pyridinyl]-2,2-dimethylbutanoic acid
CID 142589608
4-[5-(5-fluoro-6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 142779170
(1S,2S,3R,6S)-1-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methyltricyclo[4.2.0.03,8]octane-2-carboxylic acid
CID 160539791
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 161917302
Methyl 4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 171820902
methyl (2S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 140628507
methyl (2R)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158859840
ethyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 160072971

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate (CID 167450449) is methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is CCc1cc(-c2cnc3ccc(NC45CCC(C(=O)OC)(CC4)CC5)nn23)n[nH]1.
What is the InChIKey of methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is ZZOIGXCRLNKJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-14-12-15(25-24-14)16-13-22-18-5-4-17(26-27(16)18)23-21-9-6-20(7-10-21,8-11-21)19(28)29-2/h4-5,12-13H,3,6-11H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(5-ethyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 167450449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).