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

C27H30N6O2 — CID 71526355

IUPACmethyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC(C(C)(C)C)C4)n3)c3nccn3n2)c1
InChIInChI=1S/C27H30N6O2/c1-27(2,3)20-11-13-32(17-20)24-10-6-9-23(30-24)29-22-16-21(31-33-14-12-28-25(22)33)18-7-5-8-19(15-18)26(34)35-4/h5-10,12,14-16,20H,11,13,17H2,1-4H3,(H,29,30)
InChIKeyLCXSKRCYWYKKTA-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.19
Rot. Bonds5

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

methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (PubChem CID 71526355) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
PubChem CID71526355
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Namemethyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC(C(C)(C)C)C4)n3)c3nccn3n2)c1
InChIInChI=1S/C27H30N6O2/c1-27(2,3)20-11-13-32(17-20)24-10-6-9-23(30-24)29-22-16-21(31-33-14-12-28-25(22)33)18-7-5-8-19(15-18)26(34)35-4/h5-10,12,14-16,20H,11,13,17H2,1-4H3,(H,29,30)
InChIKeyLCXSKRCYWYKKTA-UHFFFAOYSA-N
XLogP5.19
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The IUPAC name of methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (CID 71526355) is methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC(C(C)(C)C)C4)n3)c3nccn3n2)c1.
What is the InChIKey of methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The InChIKey is LCXSKRCYWYKKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-27(2,3)20-11-13-32(17-20)24-10-6-9-23(30-24)29-22-16-21(31-33-14-12-28-25(22)33)18-7-5-8-19(15-18)26(34)35-4/h5-10,12,14-16,20H,11,13,17H2,1-4H3,(H,29,30).
What are the key properties of methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
methyl 3-[8-[[6-(3-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate has a molecular weight of 470.58 g/mol, XLogP of 5.19, 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-tert-butylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is sourced from PubChem (CID 71526355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).