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

C24H26N8O — CID 11316670

IUPAC3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCNCC2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIInChI=1S/C24H26N8O/c1-3-4-13-31-22-20(29-24(31)30-12-7-10-25-11-14-30)15-26-32(23(22)33)16-21-27-17(2)18-8-5-6-9-19(18)28-21/h5-6,8-9,15,25H,7,10-14,16H2,1-2H3
InChIKeyDZPZVLKXEXASCW-UHFFFAOYSA-N
MW442.53 g/mol
LogP1.72
Rot. Bonds4

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

3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one (PubChem CID 11316670) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
PubChem CID11316670
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
SMILESCC#CCn1c(N2CCCNCC2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIInChI=1S/C24H26N8O/c1-3-4-13-31-22-20(29-24(31)30-12-7-10-25-11-14-30)15-26-32(23(22)33)16-21-27-17(2)18-8-5-6-9-19(18)28-21/h5-6,8-9,15,25H,7,10-14,16H2,1-2H3
InChIKeyDZPZVLKXEXASCW-UHFFFAOYSA-N
XLogP1.72
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]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

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 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) is 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCCNCC2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21.
What is the InChIKey of 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
The InChIKey is DZPZVLKXEXASCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O/c1-3-4-13-31-22-20(29-24(31)30-12-7-10-25-11-14-30)15-26-32(23(22)33)16-21-27-17(2)18-8-5-6-9-19(18)28-21/h5-6,8-9,15,25H,7,10-14,16H2,1-2H3.
What are the key properties of 3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one?
3-but-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one has a molecular weight of 442.53 g/mol, XLogP of 1.72, 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-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 11316670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).