2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one

C24H28N8O — CID 21054449

IUPAC2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2cnn(Cc3ncc4ccccc4n3)c(=O)c21
InChIInChI=1S/C24H28N8O/c1-16(2)9-11-31-22-20(29-24(31)30-10-5-7-18(25)14-30)13-27-32(23(22)33)15-21-26-12-17-6-3-4-8-19(17)28-21/h3-4,6,8-9,12-13,18H,5,7,10-11,14-15,25H2,1-2H3
InChIKeyBIKJSNKVNDFAGG-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.48
Rot. Bonds5

About 2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one

2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one (PubChem CID 21054449) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
PubChem CID21054449
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2cnn(Cc3ncc4ccccc4n3)c(=O)c21
InChIInChI=1S/C24H28N8O/c1-16(2)9-11-31-22-20(29-24(31)30-10-5-7-18(25)14-30)13-27-32(23(22)33)15-21-26-12-17-6-3-4-8-19(17)28-21/h3-4,6,8-9,12-13,18H,5,7,10-11,14-15,25H2,1-2H3
InChIKeyBIKJSNKVNDFAGG-UHFFFAOYSA-N
XLogP2.48
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one 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

2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 123280947
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-(isoquinolin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 67561592
7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 70315566
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 67560532
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054526
2-(1,4-diazepan-1-yl)-3-(3-methylbut-2-enyl)-5-(pyridin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054417
2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054441
2-(3-aminopiperidin-1-yl)-5-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-ethylimidazo[4,5-d]pyridazin-4-one
CID 70992623
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one
CID 126669826
8-(3-aminopiperidin-1-yl)-1-(isoquinolin-4-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499140
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-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(1,3-thiazol-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054533

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one (CID 21054449) is 2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one is CC(C)=CCn1c(N2CCCC(N)C2)nc2cnn(Cc3ncc4ccccc4n3)c(=O)c21.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
The InChIKey is BIKJSNKVNDFAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-16(2)9-11-31-22-20(29-24(31)30-10-5-7-18(25)14-30)13-27-32(23(22)33)15-21-26-12-17-6-3-4-8-19(17)28-21/h3-4,6,8-9,12-13,18H,5,7,10-11,14-15,25H2,1-2H3.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one?
2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one has a molecular weight of 444.54 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 21054449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).