(E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid

C21H27FN4O4S — CID 163532979

IUPAC(E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid
SMILESCCCCc1cn2nc(OC/C(=C/F)CN)ccc2n1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H19FN4O.C7H8O3S/c1-2-3-4-12-9-19-13(17-12)5-6-14(18-19)20-10-11(7-15)8-16;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,9H,2-4,8,10,16H2,1H3;2-5H,1H3,(H,8,9,10)/b11-7+;
InChIKeyXCUUSZWPZDXJLZ-RVDQCCQOSA-N
MW450.54 g/mol
LogP3.50
Rot. Bonds8

About (E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid

(E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid (PubChem CID 163532979) has the molecular formula C21H27FN4O4S and a molecular weight of 450.54 g/mol. Its IUPAC name is (E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid
PubChem CID163532979
Molecular FormulaC21H27FN4O4S
Molecular Weight450.54 g/mol
Exact Mass450.17
IUPAC Name(E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid
SMILESCCCCc1cn2nc(OC/C(=C/F)CN)ccc2n1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H19FN4O.C7H8O3S/c1-2-3-4-12-9-19-13(17-12)5-6-14(18-19)20-10-11(7-15)8-16;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,9H,2-4,8,10,16H2,1H3;2-5H,1H3,(H,8,9,10)/b11-7+;
InChIKeyXCUUSZWPZDXJLZ-RVDQCCQOSA-N
XLogP3.50
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-((3-(6-Methoxypyridin-3-yl)imidazo[1,2-b]pyridazin-6-ylamino)methyl)benzenesulfonamide
CID 44530411
4-((3-(4-(Trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-ylamino)methyl)benzene-sulfonamide
CID 25103806
4-[[[3-(4-Methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]methyl]benzenesulfonamide
CID 44530410
6-(Cyclopropylmethoxy)-2-(4-ethylphenyl)imidazo[1,2-b]pyridazine
CID 11277810
Imidazo[1,2-b]pyridazine,2-phenyl-6-propoxy-
CID 10658538
US10479795, Example 246
CID 132260219
Imidazo(1,2-b)pyridazine, 6-methoxy-2-(p-methylsulfonylphenyl)-
CID 198813
2,5-difluoro-N-(3-(6-methoxyimidazo[1,2-b]pyridazin-2-yl)phenyl)benzenesulfonamide
CID 16824987
3-fluoro-4-methoxy-N-(5-(6-methoxyimidazo[1,2-b]pyridazin-2-yl)-2-methylphenyl)benzenesulfonamide
CID 16825002
5-fluoro-2-methoxy-N-(5-(6-methoxyimidazo[1,2-b]pyridazin-2-yl)-2-methylphenyl)benzenesulfonamide
CID 16825003
2,5-difluoro-N-(5-(6-methoxyimidazo[1,2-b]pyridazin-2-yl)-2-methylphenyl)benzenesulfonamide
CID 16825005
4-fluoro-N-(5-(6-methoxyimidazo[1,2-b]pyridazin-2-yl)-2-methylphenyl)-3-methylbenzenesulfonamide
CID 16825011

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid?
The IUPAC name of (E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid (CID 163532979) is (E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for (E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for (E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid is CCCCc1cn2nc(OC/C(=C/F)CN)ccc2n1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid?
The InChIKey is XCUUSZWPZDXJLZ-RVDQCCQOSA-N. The full InChI is InChI=1S/C14H19FN4O.C7H8O3S/c1-2-3-4-12-9-19-13(17-12)5-6-14(18-19)20-10-11(7-15)8-16;1-6-2-4-7(5-3-6)11(8,9)10/h5-7,9H,2-4,8,10,16H2,1H3;2-5H,1H3,(H,8,9,10)/b11-7+;.
What are the key properties of (E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid?
(E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid has a molecular weight of 450.54 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]-3-fluoroprop-2-en-1-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 163532979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).