3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

C26H28N6O2 — CID 71526353

IUPAC3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCC(C)(C)C1CCN(c2cccc(Nc3cc(-c4cccc(C(=O)O)c4)nn4ccnc34)n2)C1
InChIInChI=1S/C26H28N6O2/c1-26(2,3)19-10-12-31(16-19)23-9-5-8-22(29-23)28-21-15-20(30-32-13-11-27-24(21)32)17-6-4-7-18(14-17)25(33)34/h4-9,11,13-15,19H,10,12,16H2,1-3H3,(H,28,29)(H,33,34)
InChIKeyUPNOFEOGYWJELY-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.11
Rot. Bonds5

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

3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 71526353) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID71526353
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCC(C)(C)C1CCN(c2cccc(Nc3cc(-c4cccc(C(=O)O)c4)nn4ccnc34)n2)C1
InChIInChI=1S/C26H28N6O2/c1-26(2,3)19-10-12-31(16-19)23-9-5-8-22(29-23)28-21-15-20(30-32-13-11-27-24(21)32)17-6-4-7-18(14-17)25(33)34/h4-9,11,13-15,19H,10,12,16H2,1-3H3,(H,28,29)(H,33,34)
InChIKeyUPNOFEOGYWJELY-UHFFFAOYSA-N
XLogP5.11
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.11
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-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 71526353) is 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.
What is the SMILES notation for 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is CC(C)(C)C1CCN(c2cccc(Nc3cc(-c4cccc(C(=O)O)c4)nn4ccnc34)n2)C1.
What is the InChIKey of 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is UPNOFEOGYWJELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-26(2,3)19-10-12-31(16-19)23-9-5-8-22(29-23)28-21-15-20(30-32-13-11-27-24(21)32)17-6-4-7-18(14-17)25(33)34/h4-9,11,13-15,19H,10,12,16H2,1-3H3,(H,28,29)(H,33,34).
What are the key properties of 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 456.55 g/mol, XLogP of 5.11, 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-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 71526353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).