4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane

C23H31N5O6 — CID 159619861

IUPAC4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane
SMILESCC(C)(C)c1ccc(C(=O)Nc2cn3nc(N4CCOCC4)ccc3n2)cc1.COO.O=CO
InChIInChI=1S/C21H25N5O2.CH4O2.CH2O2/c1-21(2,3)16-6-4-15(5-7-16)20(27)23-17-14-26-18(22-17)8-9-19(24-26)25-10-12-28-13-11-25;1-3-2;2-1-3/h4-9,14H,10-13H2,1-3H3,(H,23,27);2H,1H3;1H,(H,2,3)
InChIKeyMNTIEVKRWVEHPG-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.92
Rot. Bonds3

About 4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane

4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane (PubChem CID 159619861) has the molecular formula C23H31N5O6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane.

Molecular Properties

Compound Name4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane
PubChem CID159619861
Molecular FormulaC23H31N5O6
Molecular Weight473.53 g/mol
Exact Mass473.23
IUPAC Name4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane
SMILESCC(C)(C)c1ccc(C(=O)Nc2cn3nc(N4CCOCC4)ccc3n2)cc1.COO.O=CO
InChIInChI=1S/C21H25N5O2.CH4O2.CH2O2/c1-21(2,3)16-6-4-15(5-7-16)20(27)23-17-14-26-18(22-17)8-9-19(24-26)25-10-12-28-13-11-25;1-3-2;2-1-3/h4-9,14H,10-13H2,1-3H3,(H,23,27);2H,1H3;1H,(H,2,3)
InChIKeyMNTIEVKRWVEHPG-UHFFFAOYSA-N
XLogP2.92
TPSA138.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-[6-(azepan-1-yl)imidazo[1,2-b]pyridazin-2-yl]-4-tert-butylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 159726042
N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)-4-propylbenzamide
CID 59175296
2-chloro-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 161074242
4-tert-butyl-N-[6-(1,2,4-triazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide
CID 59175265
4-tert-butyl-N-(6-chloroimidazo[1,2-b]pyridazin-2-yl)benzamide
CID 59175581
4-tert-butyl-N-(6-piperidin-4-yloxyimidazo[1,2-b]pyridazin-2-yl)benzamide
CID 59175565
4-tert-butyl-N-[6-(4-phenylimidazol-1-yl)imidazo[1,2-b]pyridazin-2-yl]benzamide;2,2,2-trifluoroacetic acid
CID 162323926
4-tert-butyl-N-[6-(2-pyridin-4-ylethylamino)imidazo[1,2-b]pyridazin-2-yl]benzamide
CID 59175252
N-(6-imidazol-1-ylimidazo[1,2-b]pyridazin-2-yl)-4-(trifluoromethyl)benzamide
CID 59175622
N-(6-imidazol-1-ylimidazo[1,2-b]pyridazin-2-yl)-4-(trifluoromethyl)benzamide;methane
CID 159160945
N-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 118538790
4-tert-butyl-N-(5-methylimidazo[1,2-a]pyridin-2-yl)benzamide;hydrochloride
CID 68661288

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane?
The IUPAC name of 4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane (CID 159619861) is 4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane.
What is the SMILES notation for 4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane?
The canonical SMILES for 4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane is CC(C)(C)c1ccc(C(=O)Nc2cn3nc(N4CCOCC4)ccc3n2)cc1.COO.O=CO.
What is the InChIKey of 4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane?
The InChIKey is MNTIEVKRWVEHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.CH4O2.CH2O2/c1-21(2,3)16-6-4-15(5-7-16)20(27)23-17-14-26-18(22-17)8-9-19(24-26)25-10-12-28-13-11-25;1-3-2;2-1-3/h4-9,14H,10-13H2,1-3H3,(H,23,27);2H,1H3;1H,(H,2,3).
What are the key properties of 4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane?
4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane has a molecular weight of 473.53 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(6-morpholin-4-ylimidazo[1,2-b]pyridazin-2-yl)benzamide;formic acid;hydroperoxymethane is sourced from PubChem (CID 159619861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).