4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

C23H22N6O2 — CID 71525615

IUPAC4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1
InChIInChI=1S/C23H22N6O2/c1-15-4-3-12-28(15)21-6-2-5-20(26-21)25-19-14-18(27-29-13-11-24-22(19)29)16-7-9-17(10-8-16)23(30)31/h2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31)
InChIKeyJKKPLFZFANAECJ-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.22
Rot. Bonds5

About 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 71525615) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID71525615
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1
InChIInChI=1S/C23H22N6O2/c1-15-4-3-12-28(15)21-6-2-5-20(26-21)25-19-14-18(27-29-13-11-24-22(19)29)16-7-9-17(10-8-16)23(30)31/h2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31)
InChIKeyJKKPLFZFANAECJ-UHFFFAOYSA-N
XLogP4.22
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 71525615) is 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is CC1CCCN1c1cccc(Nc2cc(-c3ccc(C(=O)O)cc3)nn3ccnc23)n1.
What is the InChIKey of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is JKKPLFZFANAECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-15-4-3-12-28(15)21-6-2-5-20(26-21)25-19-14-18(27-29-13-11-24-22(19)29)16-7-9-17(10-8-16)23(30)31/h2,5-11,13-15H,3-4,12H2,1H3,(H,25,26)(H,30,31).
What are the key properties of 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 414.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 71525615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).