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

C24H24N6O2 — CID 71525614

IUPACmethyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3nccn3n2)cc1
InChIInChI=1S/C24H24N6O2/c1-16-5-4-13-29(16)22-7-3-6-21(27-22)26-20-15-19(28-30-14-12-25-23(20)30)17-8-10-18(11-9-17)24(31)32-2/h3,6-12,14-16H,4-5,13H2,1-2H3,(H,26,27)
InChIKeyGHRHSDCPMOVNPC-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.31
Rot. Bonds5

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

methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (PubChem CID 71525614) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
PubChem CID71525614
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Namemethyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3nccn3n2)cc1
InChIInChI=1S/C24H24N6O2/c1-16-5-4-13-29(16)22-7-3-6-21(27-22)26-20-15-19(28-30-14-12-25-23(20)30)17-8-10-18(11-9-17)24(31)32-2/h3,6-12,14-16H,4-5,13H2,1-2H3,(H,26,27)
InChIKeyGHRHSDCPMOVNPC-UHFFFAOYSA-N
XLogP4.31
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The IUPAC name of methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (CID 71525614) is methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The canonical SMILES for methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3nccn3n2)cc1.
What is the InChIKey of methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The InChIKey is GHRHSDCPMOVNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16-5-4-13-29(16)22-7-3-6-21(27-22)26-20-15-19(28-30-14-12-25-23(20)30)17-8-10-18(11-9-17)24(31)32-2/h3,6-12,14-16H,4-5,13H2,1-2H3,(H,26,27).
What are the key properties of methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate has a molecular weight of 428.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is sourced from PubChem (CID 71525614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).