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

C23H20N6O2 — CID 71525713

IUPAC3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(Nc3cccc(N4CC5CC5C4)n3)c3nccn3n2)c1
InChIInChI=1S/C23H20N6O2/c30-23(31)15-4-1-3-14(9-15)18-11-19(22-24-7-8-29(22)27-18)25-20-5-2-6-21(26-20)28-12-16-10-17(16)13-28/h1-9,11,16-17H,10,12-13H2,(H,25,26)(H,30,31)
InChIKeyDZXKEQRVODUBFU-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.69
Rot. Bonds5

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

3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 71525713) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID71525713
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(Nc3cccc(N4CC5CC5C4)n3)c3nccn3n2)c1
InChIInChI=1S/C23H20N6O2/c30-23(31)15-4-1-3-14(9-15)18-11-19(22-24-7-8-29(22)27-18)25-20-5-2-6-21(26-20)28-12-16-10-17(16)13-28/h1-9,11,16-17H,10,12-13H2,(H,25,26)(H,30,31)
InChIKeyDZXKEQRVODUBFU-UHFFFAOYSA-N
XLogP3.69
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 71525713) is 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.
What is the SMILES notation for 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is O=C(O)c1cccc(-c2cc(Nc3cccc(N4CC5CC5C4)n3)c3nccn3n2)c1.
What is the InChIKey of 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is DZXKEQRVODUBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c30-23(31)15-4-1-3-14(9-15)18-11-19(22-24-7-8-29(22)27-18)25-20-5-2-6-21(26-20)28-12-16-10-17(16)13-28/h1-9,11,16-17H,10,12-13H2,(H,25,26)(H,30,31).
What are the key properties of 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 412.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 71525713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).