3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile

C20H13BrN6O — CID 68974708

IUPAC3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile
SMILESCC#CCn1c(Br)nc2cnn(Cc3ncc4ccccc4c3C#N)c(=O)c21
InChIInChI=1S/C20H13BrN6O/c1-2-3-8-26-18-16(25-20(26)21)11-24-27(19(18)28)12-17-15(9-22)14-7-5-4-6-13(14)10-23-17/h4-7,10-11H,8,12H2,1H3
InChIKeyJUMCTWRQTRXDDE-UHFFFAOYSA-N
MW433.27 g/mol
LogP2.85
Rot. Bonds3

About 3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile

3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile (PubChem CID 68974708) has the molecular formula C20H13BrN6O and a molecular weight of 433.27 g/mol. Its IUPAC name is 3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile
PubChem CID68974708
Molecular FormulaC20H13BrN6O
Molecular Weight433.27 g/mol
Exact Mass432.03
IUPAC Name3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile
SMILESCC#CCn1c(Br)nc2cnn(Cc3ncc4ccccc4c3C#N)c(=O)c21
InChIInChI=1S/C20H13BrN6O/c1-2-3-8-26-18-16(25-20(26)21)11-24-27(19(18)28)12-17-15(9-22)14-7-5-4-6-13(14)10-23-17/h4-7,10-11H,8,12H2,1H3
InChIKeyJUMCTWRQTRXDDE-UHFFFAOYSA-N
XLogP2.85
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile 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

3-[[2-(2-aminopropylamino)-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]isoquinoline-4-carbonitrile
CID 68974412
3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-fluoronaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 21098096
3-but-2-ynyl-5-methyl-2-phenylimidazo[4,5-d]pyridazin-4-one
CID 58638363
2-(3-but-2-ynyl-4-oxo-2-piperazin-1-ylimidazo[4,5-d]pyridazin-5-yl)acetonitrile
CID 57472752
5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
CID 59424079
4-[[2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-2-methylisoquinolin-1-one
CID 21054380
2-[2-aminopropyl(methyl)amino]-3-but-2-ynyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 58804595
5-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]furan-2-carboxylic acid
CID 58638187
3-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]benzoic acid
CID 58638474
4-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 9368562
5-[2-(2-aminophenyl)-2-oxoethyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
CID 57472816
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 21088917

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile?
The IUPAC name of 3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile (CID 68974708) is 3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile.
What is the SMILES notation for 3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile?
The canonical SMILES for 3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile is CC#CCn1c(Br)nc2cnn(Cc3ncc4ccccc4c3C#N)c(=O)c21.
What is the InChIKey of 3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile?
The InChIKey is JUMCTWRQTRXDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN6O/c1-2-3-8-26-18-16(25-20(26)21)11-24-27(19(18)28)12-17-15(9-22)14-7-5-4-6-13(14)10-23-17/h4-7,10-11H,8,12H2,1H3.
What are the key properties of 3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile?
3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile has a molecular weight of 433.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-but-2-ynyl-4-oxoimidazo[4,5-d]pyridazin-5-yl)methyl]isoquinoline-4-carbonitrile is sourced from PubChem (CID 68974708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).