4-[4-(6-azaspiro[2.5]octan-6-yl)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one

C25H30FN7O — CID 175947353

About 4-[4-(6-azaspiro[2.5]octan-6-yl)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one

4-[4-(6-azaspiro[2.5]octan-6-yl)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 175947353) has the molecular formula C25H30FN7O and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[4-(6-azaspiro[2.5]octan-6-yl)-3-fluoroanilino]-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)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
• PubChem CID: 175947353
• Molecular Formula: C25H30FN7O
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.25
• IUPAC Name: 4-[4-(6-azaspiro[2.5]octan-6-yl)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
• SMILES: O=c1[nH]ncc2nc(N3CCCCCC3)nc(Nc3ccc(N4CCC5(CC4)CC5)c(F)c3)c12
• InChI: InChI=1S/C25H30FN7O/c26-18-15-17(5-6-20(18)32-13-9-25(7-8-25)10-14-32)28-22-21-19(16-27-31-23(21)34)29-24(30-22)33-11-3-1-2-4-12-33/h5-6,15-16H,1-4,7-14H2,(H,31,34)(H,28,29,30)
• InChIKey: OJJPBFSJZITNEM-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	4.36
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)-3-fluoroanilino]-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)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one (CID 175947353) is 4-[4-(6-azaspiro[2.5]octan-6-yl)-3-fluoroanilino]-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)-3-fluoroanilino]-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)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one is O=c1[nH]ncc2nc(N3CCCCCC3)nc(Nc3ccc(N4CCC5(CC4)CC5)c(F)c3)c12.

What is the InChIKey of 4-[4-(6-azaspiro[2.5]octan-6-yl)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one?

The InChIKey is OJJPBFSJZITNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O/c26-18-15-17(5-6-20(18)32-13-9-25(7-8-25)10-14-32)28-22-21-19(16-27-31-23(21)34)29-24(30-22)33-11-3-1-2-4-12-33/h5-6,15-16H,1-4,7-14H2,(H,31,34)(H,28,29,30).

What are the key properties of 4-[4-(6-azaspiro[2.5]octan-6-yl)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one?

4-[4-(6-azaspiro[2.5]octan-6-yl)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 463.56 g/mol, XLogP of 4.36, 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)-3-fluoroanilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 175947353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).