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

C26H29ClN6O2 — CID 86682722

IUPACmethyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CC(C)CC(C)C4)n3)c3nccn3n2)c1.Cl
InChIInChI=1S/C26H28N6O2.ClH/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);1H
InChIKeyIYZDVMBVVIQLDT-UHFFFAOYSA-N
MW493.01 g/mol
LogP5.23
Rot. Bonds5

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

methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;hydrochloride (PubChem CID 86682722) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 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;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;hydrochloride
PubChem CID86682722
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Namemethyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CC(C)CC(C)C4)n3)c3nccn3n2)c1.Cl
InChIInChI=1S/C26H28N6O2.ClH/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);1H
InChIKeyIYZDVMBVVIQLDT-UHFFFAOYSA-N
XLogP5.23
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 55.23
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;hydrochloride?
The IUPAC name of methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;hydrochloride (CID 86682722) is methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;hydrochloride.
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;hydrochloride?
The canonical SMILES for methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;hydrochloride is COC(=O)c1cccc(-c2cc(Nc3cccc(N4CC(C)CC(C)C4)n3)c3nccn3n2)c1.Cl.
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;hydrochloride?
The InChIKey is IYZDVMBVVIQLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2.ClH/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);1H.
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;hydrochloride?
methyl 3-[8-[[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate;hydrochloride has a molecular weight of 493.01 g/mol, XLogP of 5.23, 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;hydrochloride is sourced from PubChem (CID 86682722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).