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

C26H28N6O2 — CID 86682733

IUPACmethyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC(C)(C)CC4)n3)c3nccn3n2)c1
InChIInChI=1S/C26H28N6O2/c1-26(2)10-13-31(14-11-26)23-9-5-8-22(29-23)28-21-17-20(30-32-15-12-27-24(21)32)18-6-4-7-19(16-18)25(33)34-3/h4-9,12,15-17H,10-11,13-14H2,1-3H3,(H,28,29)
InChIKeyOKZCOKBILQMGQA-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.95
Rot. Bonds5

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

methyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (PubChem CID 86682733) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
PubChem CID86682733
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Namemethyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC(C)(C)CC4)n3)c3nccn3n2)c1
InChIInChI=1S/C26H28N6O2/c1-26(2)10-13-31(14-11-26)23-9-5-8-22(29-23)28-21-17-20(30-32-15-12-27-24(21)32)18-6-4-7-19(16-18)25(33)34-3/h4-9,12,15-17H,10-11,13-14H2,1-3H3,(H,28,29)
InChIKeyOKZCOKBILQMGQA-UHFFFAOYSA-N
XLogP4.95
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The IUPAC name of methyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (CID 86682733) is methyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC(C)(C)CC4)n3)c3nccn3n2)c1.
What is the InChIKey of methyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The InChIKey is OKZCOKBILQMGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-26(2)10-13-31(14-11-26)23-9-5-8-22(29-23)28-21-17-20(30-32-15-12-27-24(21)32)18-6-4-7-19(16-18)25(33)34-3/h4-9,12,15-17H,10-11,13-14H2,1-3H3,(H,28,29).
What are the key properties of methyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
methyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate has a molecular weight of 456.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[6-(4,4-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is sourced from PubChem (CID 86682733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).