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

C25H26N6O2 — CID 86682731

IUPACmethyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC(C)(C)C4)n3)c3nccn3n2)c1
InChIInChI=1S/C25H26N6O2/c1-25(2)10-12-30(16-25)22-9-5-8-21(28-22)27-20-15-19(29-31-13-11-26-23(20)31)17-6-4-7-18(14-17)24(32)33-3/h4-9,11,13-15H,10,12,16H2,1-3H3,(H,27,28)
InChIKeyAIMMQARAQMVPSR-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.56
Rot. Bonds5

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

methyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (PubChem CID 86682731) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
PubChem CID86682731
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Namemethyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC(C)(C)C4)n3)c3nccn3n2)c1
InChIInChI=1S/C25H26N6O2/c1-25(2)10-12-30(16-25)22-9-5-8-21(28-22)27-20-15-19(29-31-13-11-26-23(20)31)17-6-4-7-18(14-17)24(32)33-3/h4-9,11,13-15H,10,12,16H2,1-3H3,(H,27,28)
InChIKeyAIMMQARAQMVPSR-UHFFFAOYSA-N
XLogP4.56
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The IUPAC name of methyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (CID 86682731) is methyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC(C)(C)C4)n3)c3nccn3n2)c1.
What is the InChIKey of methyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The InChIKey is AIMMQARAQMVPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-25(2)10-12-30(16-25)22-9-5-8-21(28-22)27-20-15-19(29-31-13-11-26-23(20)31)17-6-4-7-18(14-17)24(32)33-3/h4-9,11,13-15H,10,12,16H2,1-3H3,(H,27,28).
What are the key properties of methyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
methyl 3-[8-[[6-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate has a molecular weight of 442.52 g/mol, XLogP of 4.56, 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-(3,3-dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is sourced from PubChem (CID 86682731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).