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

C24H24N6O3 — CID 86682707

IUPACmethyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4CO)n3)c3nccn3n2)c1
InChIInChI=1S/C24H24N6O3/c1-33-24(32)17-6-2-5-16(13-17)19-14-20(23-25-10-12-30(23)28-19)26-21-8-3-9-22(27-21)29-11-4-7-18(29)15-31/h2-3,5-6,8-10,12-14,18,31H,4,7,11,15H2,1H3,(H,26,27)
InChIKeyRWGCKRGMJZPADB-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.28
Rot. Bonds6

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

methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (PubChem CID 86682707) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
PubChem CID86682707
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Namemethyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4CO)n3)c3nccn3n2)c1
InChIInChI=1S/C24H24N6O3/c1-33-24(32)17-6-2-5-16(13-17)19-14-20(23-25-10-12-30(23)28-19)26-21-8-3-9-22(27-21)29-11-4-7-18(29)15-31/h2-3,5-6,8-10,12-14,18,31H,4,7,11,15H2,1H3,(H,26,27)
InChIKeyRWGCKRGMJZPADB-UHFFFAOYSA-N
XLogP3.28
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-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-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The IUPAC name of methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate (CID 86682707) is methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4CO)n3)c3nccn3n2)c1.
What is the InChIKey of methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
The InChIKey is RWGCKRGMJZPADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-33-24(32)17-6-2-5-16(13-17)19-14-20(23-25-10-12-30(23)28-19)26-21-8-3-9-22(27-21)29-11-4-7-18(29)15-31/h2-3,5-6,8-10,12-14,18,31H,4,7,11,15H2,1H3,(H,26,27).
What are the key properties of methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate?
methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate has a molecular weight of 444.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoate is sourced from PubChem (CID 86682707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).