4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one

C25H31N7O — CID 175947387

About 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one

4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 175947387) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

• Compound Name: 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
• PubChem CID: 175947387
• Molecular Formula: C25H31N7O
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.26
• IUPAC Name: 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
• SMILES: O=c1[nH]ncc2nc(N3CCCCCC3)nc(Nc3ccc(N4CCC5(CC4)CC5)cc3)c12
• InChI: InChI=1S/C25H31N7O/c33-23-21-20(17-26-30-23)28-24(32-13-3-1-2-4-14-32)29-22(21)27-18-5-7-19(8-6-18)31-15-11-25(9-10-25)12-16-31/h5-8,17H,1-4,9-16H2,(H,30,33)(H,27,28,29)
• InChIKey: OSEUBNNNHPJQHS-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one?

The IUPAC name of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one (CID 175947387) is 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one.

What is the SMILES notation for 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one?

The canonical SMILES for 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one is O=c1[nH]ncc2nc(N3CCCCCC3)nc(Nc3ccc(N4CCC5(CC4)CC5)cc3)c12.

What is the InChIKey of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one?

The InChIKey is OSEUBNNNHPJQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c33-23-21-20(17-26-30-23)28-24(32-13-3-1-2-4-14-32)29-22(21)27-18-5-7-19(8-6-18)31-15-11-25(9-10-25)12-16-31/h5-8,17H,1-4,9-16H2,(H,30,33)(H,27,28,29).

What are the key properties of 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one?

4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 445.57 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 175947387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).