methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate

C26H28N6O2 — CID 86682723

IUPACmethyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CC(C)CC(C)C4)n3)c3nccn3n2)c1
InChIInChI=1S/C26H28N6O2/c1-17-12-18(2)16-31(15-17)24-9-5-8-23(29-24)28-22-14-21(30-32-11-10-27-25(22)32)19-6-4-7-20(13-19)26(33)34-3/h4-11,13-14,17-18H,12,15-16H2,1-3H3,(H,28,29)
InChIKeyDTWNLJCLADSVBT-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.80
Rot. Bonds5

About methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate

methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (PubChem CID 86682723) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
PubChem CID86682723
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Namemethyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CC(C)CC(C)C4)n3)c3nccn3n2)c1
InChIInChI=1S/C26H28N6O2/c1-17-12-18(2)16-31(15-17)24-9-5-8-23(29-24)28-22-14-21(30-32-11-10-27-25(22)32)19-6-4-7-20(13-19)26(33)34-3/h4-11,13-14,17-18H,12,15-16H2,1-3H3,(H,28,29)
InChIKeyDTWNLJCLADSVBT-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
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-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The IUPAC name of methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (CID 86682723) is methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is COC(=O)c1cccc(-c2cc(Nc3cccc(N4CC(C)CC(C)C4)n3)c3nccn3n2)c1.
What is the InChIKey of methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The InChIKey is DTWNLJCLADSVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-17-12-18(2)16-31(15-17)24-9-5-8-23(29-24)28-22-14-21(30-32-11-10-27-25(22)32)19-6-4-7-20(13-19)26(33)34-3/h4-11,13-14,17-18H,12,15-16H2,1-3H3,(H,28,29).
What are the key properties of methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
methyl 3-[8-[[6-(3,5-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 4.80, 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-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is sourced from PubChem (CID 86682723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).