methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate

C24H22N6O2 — CID 86682713

IUPACmethyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CC5CC5C4)n3)c3nccn3n2)c1
InChIInChI=1S/C24H22N6O2/c1-32-24(31)16-5-2-4-15(10-16)19-12-20(23-25-8-9-30(23)28-19)26-21-6-3-7-22(27-21)29-13-17-11-18(17)14-29/h2-10,12,17-18H,11,13-14H2,1H3,(H,26,27)
InChIKeyVBVFLVITRUVQMP-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.78
Rot. Bonds5

About methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate

methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (PubChem CID 86682713) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
PubChem CID86682713
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Namemethyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CC5CC5C4)n3)c3nccn3n2)c1
InChIInChI=1S/C24H22N6O2/c1-32-24(31)16-5-2-4-15(10-16)19-12-20(23-25-8-9-30(23)28-19)26-21-6-3-7-22(27-21)29-13-17-11-18(17)14-29/h2-10,12,17-18H,11,13-14H2,1H3,(H,26,27)
InChIKeyVBVFLVITRUVQMP-UHFFFAOYSA-N
XLogP3.78
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.78
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-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The IUPAC name of methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (CID 86682713) is methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is COC(=O)c1cccc(-c2cc(Nc3cccc(N4CC5CC5C4)n3)c3nccn3n2)c1.
What is the InChIKey of methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The InChIKey is VBVFLVITRUVQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-32-24(31)16-5-2-4-15(10-16)19-12-20(23-25-8-9-30(23)28-19)26-21-6-3-7-22(27-21)29-13-17-11-18(17)14-29/h2-10,12,17-18H,11,13-14H2,1H3,(H,26,27).
What are the key properties of methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate has a molecular weight of 426.48 g/mol, XLogP of 3.78, 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-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is sourced from PubChem (CID 86682713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).