methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate

C20H17N5O2 — CID 91800785

IUPACmethyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3ccc(NCc4ccccn4)nn23)cc1
InChIInChI=1S/C20H17N5O2/c1-27-20(26)15-7-5-14(6-8-15)17-13-23-19-10-9-18(24-25(17)19)22-12-16-4-2-3-11-21-16/h2-11,13H,12H2,1H3,(H,22,24)
InChIKeyMZUXUSWQDWDJOK-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.19
Rot. Bonds5

About methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate

methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate (PubChem CID 91800785) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
PubChem CID91800785
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Namemethyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3ccc(NCc4ccccn4)nn23)cc1
InChIInChI=1S/C20H17N5O2/c1-27-20(26)15-7-5-14(6-8-15)17-13-23-19-10-9-18(24-25(17)19)22-12-16-4-2-3-11-21-16/h2-11,13H,12H2,1H3,(H,22,24)
InChIKeyMZUXUSWQDWDJOK-UHFFFAOYSA-N
XLogP3.19
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate?
The IUPAC name of methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate (CID 91800785) is methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate is COC(=O)c1ccc(-c2cnc3ccc(NCc4ccccn4)nn23)cc1.
What is the InChIKey of methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate?
The InChIKey is MZUXUSWQDWDJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-27-20(26)15-7-5-14(6-8-15)17-13-23-19-10-9-18(24-25(17)19)22-12-16-4-2-3-11-21-16/h2-11,13H,12H2,1H3,(H,22,24).
What are the key properties of methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate?
methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate has a molecular weight of 359.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate is sourced from PubChem (CID 91800785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).