5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one

C19H22N8O — CID 59424079

About 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one

5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one (PubChem CID 59424079) has the molecular formula C19H22N8O and a molecular weight of 378.44 g/mol. Its IUPAC name is 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
• PubChem CID: 59424079
• Molecular Formula: C19H22N8O
• Molecular Weight: 378.44 g/mol
• Exact Mass: 378.19
• IUPAC Name: 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one
• SMILES: CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(N)nc3)c(=O)c21
• InChI: InChI=1S/C19H22N8O/c1-2-3-8-26-17-15(24-19(26)25-9-6-21-7-10-25)12-23-27(18(17)28)13-14-4-5-16(20)22-11-14/h4-5,11-12,21H,6-10,13H2,1H3,(H2,20,22)
• InChIKey: SDZVJIYHRSLIPS-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 106.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.44
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?

The IUPAC name of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one (CID 59424079) is 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one.

What is the SMILES notation for 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?

The canonical SMILES for 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one is CC#CCn1c(N2CCNCC2)nc2cnn(Cc3ccc(N)nc3)c(=O)c21.

What is the InChIKey of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?

The InChIKey is SDZVJIYHRSLIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O/c1-2-3-8-26-17-15(24-19(26)25-9-6-21-7-10-25)12-23-27(18(17)28)13-14-4-5-16(20)22-11-14/h4-5,11-12,21H,6-10,13H2,1H3,(H2,20,22).

What are the key properties of 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one?

5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one has a molecular weight of 378.44 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-amino-3-pyridinyl)methyl]-3-but-2-ynyl-2-piperazin-1-ylimidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 59424079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).