3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one

C23H24N8O — CID 11396245

IUPAC3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCNCC2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIInChI=1S/C23H24N8O/c1-3-4-11-30-21-19(28-23(30)29-12-9-24-10-13-29)14-25-31(22(21)32)15-20-26-16(2)17-7-5-6-8-18(17)27-20/h5-8,14,24H,9-13,15H2,1-2H3
InChIKeyKCLCDRRJZBNLBW-UHFFFAOYSA-N
MW428.50 g/mol
LogP1.33
Rot. Bonds4

About 3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one

3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one (PubChem CID 11396245) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
PubChem CID11396245
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCNCC2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIInChI=1S/C23H24N8O/c1-3-4-11-30-21-19(28-23(30)29-12-9-24-10-13-29)14-25-31(22(21)32)15-20-26-16(2)17-7-5-6-8-18(17)27-20/h5-8,14,24H,9-13,15H2,1-2H3
InChIKeyKCLCDRRJZBNLBW-UHFFFAOYSA-N
XLogP1.33
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 10096344
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57378228
(R)-2-(-3-amino-piperidin-1-yl)-3-(but-2-ynyl)-5-(4-methyl-quinazolin-2-ylmethyl)-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one
CID 10003476
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 44449149
8-(3-Aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione
CID 57389748
2-(2-Aminoethylamino)-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 44448988
4-Amino-N-propyl-8-(pyrimidin-2-yl)cinnoline-3-carboxamide
CID 50915192
2-(3-Aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 10321088
3-But-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 11316670
1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(piperazin-1-yl)-xanthine
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2-(3-Aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one
CID 21054485
2-(3-Aminopiperidin-1-yl)-3-but-2-ynyl-7-methyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 21947643

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one (CID 11396245) is 3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCNCC2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21.
What is the InChIKey of 3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?
The InChIKey is KCLCDRRJZBNLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O/c1-3-4-11-30-21-19(28-23(30)29-12-9-24-10-13-29)14-25-31(22(21)32)15-20-26-16(2)17-7-5-6-8-18(17)27-20/h5-8,14,24H,9-13,15H2,1-2H3.
What are the key properties of 3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?
3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one has a molecular weight of 428.50 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 11396245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).