2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one

C24H30N8O — CID 123280947

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCCCCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIInChI=1S/C24H30N8O/c1-3-4-12-31-22-20(29-24(31)30-11-7-8-17(25)14-30)13-26-32(23(22)33)15-21-27-16(2)18-9-5-6-10-19(18)28-21/h5-6,9-10,13,17H,3-4,7-8,11-12,14-15,25H2,1-2H3/t17-/m1/s1
InChIKeyWKAXYLAAEQAUQF-QGZVFWFLSA-N
MW446.56 g/mol
LogP2.62
Rot. Bonds6

About 2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one (PubChem CID 123280947) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
PubChem CID123280947
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCCCCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIInChI=1S/C24H30N8O/c1-3-4-12-31-22-20(29-24(31)30-11-7-8-17(25)14-30)13-26-32(23(22)33)15-21-27-16(2)18-9-5-6-10-19(18)28-21/h5-6,9-10,13,17H,3-4,7-8,11-12,14-15,25H2,1-2H3/t17-/m1/s1
InChIKeyWKAXYLAAEQAUQF-QGZVFWFLSA-N
XLogP2.62
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054449
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2-methylnaphthalen-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 67560532
8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one
CID 137137484
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-(isoquinolin-3-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 67561592
8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione
CID 175673492
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
3-ethyl-2-methyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 71026405
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-(2-phenylethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054526
2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-5-[(2,3,8-trimethylquinoxalin-6-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 67561422
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
2-(3-aminopiperidin-1-yl)-3-(cyclohexen-1-ylmethyl)-5-(isoquinolin-1-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054441

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one (CID 123280947) is 2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one is CCCCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The InChIKey is WKAXYLAAEQAUQF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30N8O/c1-3-4-12-31-22-20(29-24(31)30-11-7-8-17(25)14-30)13-26-32(23(22)33)15-21-27-16(2)18-9-5-6-10-19(18)28-21/h5-6,9-10,13,17H,3-4,7-8,11-12,14-15,25H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one has a molecular weight of 446.56 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 123280947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).