1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one

C21H28N8O4 — CID 174354225

About 1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one

1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 174354225) has the molecular formula C21H28N8O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one
• PubChem CID: 174354225
• Molecular Formula: C21H28N8O4
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.22
• IUPAC Name: 1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one
• SMILES: COc1cnc(N2CCN(C(=O)CCOCC(C)n3nc(C)c4c(=O)[nH]ncc43)CC2)nc1
• InChI: InChI=1S/C21H28N8O4/c1-14(29-17-12-24-25-20(31)19(17)15(2)26-29)13-33-9-4-18(30)27-5-7-28(8-6-27)21-22-10-16(32-3)11-23-21/h10-12,14H,4-9,13H2,1-3H3,(H,25,31)
• InChIKey: BUIAEFGVXPNUSE-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 131.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one?

The IUPAC name of 1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one (CID 174354225) is 1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one.

What is the SMILES notation for 1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one?

The canonical SMILES for 1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one is COc1cnc(N2CCN(C(=O)CCOCC(C)n3nc(C)c4c(=O)[nH]ncc43)CC2)nc1.

What is the InChIKey of 1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one?

The InChIKey is BUIAEFGVXPNUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O4/c1-14(29-17-12-24-25-20(31)19(17)15(2)26-29)13-33-9-4-18(30)27-5-7-28(8-6-27)21-22-10-16(32-3)11-23-21/h10-12,14H,4-9,13H2,1-3H3,(H,25,31).

What are the key properties of 1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one?

1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 456.51 g/mol, XLogP of 0.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 174354225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).