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

C47H42N12O4 — CID 160501525

IUPAC3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 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.O=C(O)c1cccc(-c2cc(Nc3cccc(N4CC5CC5C4)n3)c3nccn3n2)c1
InChIInChI=1S/C24H22N6O2.C23H20N6O2/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;30-23(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/h2-10,12,17-18H,11,13-14H2,1H3,(H,26,27);1-9,11,16-17H,10,12-13H2,(H,25,26)(H,30,31)
InChIKeyQRVQKHFPWTWMMI-UHFFFAOYSA-N
MW838.93 g/mol
LogP7.47
Rot. Bonds10

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

3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;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 160501525) has the molecular formula C47H42N12O4 and a molecular weight of 838.93 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;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 Name3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
PubChem CID160501525
Molecular FormulaC47H42N12O4
Molecular Weight838.93 g/mol
Exact Mass838.35
IUPAC Name3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 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.O=C(O)c1cccc(-c2cc(Nc3cccc(N4CC5CC5C4)n3)c3nccn3n2)c1
InChIInChI=1S/C24H22N6O2.C23H20N6O2/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;30-23(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/h2-10,12,17-18H,11,13-14H2,1H3,(H,26,27);1-9,11,16-17H,10,12-13H2,(H,25,26)(H,30,31)
InChIKeyQRVQKHFPWTWMMI-UHFFFAOYSA-N
XLogP7.47
TPSA180.30 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.93
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate with MolForge

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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;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 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (CID 160501525) is 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;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 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;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 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;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.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;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 QRVQKHFPWTWMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2.C23H20N6O2/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;30-23(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/h2-10,12,17-18H,11,13-14H2,1H3,(H,26,27);1-9,11,16-17H,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;methyl 3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
3-[8-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid;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 838.93 g/mol, XLogP of 7.47, 10 rotatable bonds, 3 hydrogen bond donors, and 15 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;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 160501525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).