methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate

C22H22N6O4 — CID 171368505

IUPACmethyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1cccc(C2CCN(c3cc(C4CNC(=O)NC4=O)nn4ccnc34)C2)c1
InChIInChI=1S/C22H22N6O4/c1-32-21(30)14-4-2-3-13(9-14)15-5-7-27(12-15)18-10-17(26-28-8-6-23-19(18)28)16-11-24-22(31)25-20(16)29/h2-4,6,8-10,15-16H,5,7,11-12H2,1H3,(H2,24,25,29,31)
InChIKeyOXXBCEOGESIUAO-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.43
Rot. Bonds4

About methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate

methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate (PubChem CID 171368505) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate
PubChem CID171368505
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Namemethyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1cccc(C2CCN(c3cc(C4CNC(=O)NC4=O)nn4ccnc34)C2)c1
InChIInChI=1S/C22H22N6O4/c1-32-21(30)14-4-2-3-13(9-14)15-5-7-27(12-15)18-10-17(26-28-8-6-23-19(18)28)16-11-24-22(31)25-20(16)29/h2-4,6,8-10,15-16H,5,7,11-12H2,1H3,(H2,24,25,29,31)
InChIKeyOXXBCEOGESIUAO-UHFFFAOYSA-N
XLogP1.43
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-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

Related Compounds

5-[8-[3-fluoro-3-(methoxymethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368442
5-[8-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368368
[(3S)-1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 171368763
3-[1-(6-chloroimidazo[1,2-b]pyridazin-8-yl)azetidin-3-yl]benzoic acid
CID 167436244
5-[3-fluoro-8-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368503
5-[8-[(1R,2R)-2-(methoxymethyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171362427
5-[8-(2-methylpropoxy)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368862
5-[8-(phenylmethoxymethyl)imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368319
5-[8-[(1S,2S)-2-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368532
5-[8-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157034445
5-[8-[(1R,2R)-2-(3,5-difluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
CID 171368321
[3-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]oxy-2,2-difluoropropyl] N-(2-fluorophenyl)carbamate
CID 171368478

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate?
The IUPAC name of methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate (CID 171368505) is methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate.
What is the SMILES notation for methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate?
The canonical SMILES for methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate is COC(=O)c1cccc(C2CCN(c3cc(C4CNC(=O)NC4=O)nn4ccnc34)C2)c1.
What is the InChIKey of methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate?
The InChIKey is OXXBCEOGESIUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-32-21(30)14-4-2-3-13(9-14)15-5-7-27(12-15)18-10-17(26-28-8-6-23-19(18)28)16-11-24-22(31)25-20(16)29/h2-4,6,8-10,15-16H,5,7,11-12H2,1H3,(H2,24,25,29,31).
What are the key properties of methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate?
methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate has a molecular weight of 434.46 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[6-(2,4-dioxo-1,3-diazinan-5-yl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]benzoate is sourced from PubChem (CID 171368505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).