3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile

C30H30N6OSe — CID 177375720

About 3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile

3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (PubChem CID 177375720) has the molecular formula C30H30N6OSe and a molecular weight of 569.57 g/mol. Its IUPAC name is 3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
• PubChem CID: 177375720
• Molecular Formula: C30H30N6OSe
• Molecular Weight: 569.57 g/mol
• Exact Mass: 570.16
• IUPAC Name: 3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc([Se]CCCN5CCCCC5)cn4)c3)n2)c1
• InChI: InChI=1S/C30H30N6OSe/c31-19-23-7-4-9-25(17-23)28-11-12-29(37)36(34-28)22-24-8-5-10-26(18-24)30-32-20-27(21-33-30)38-16-6-15-35-13-2-1-3-14-35/h4-5,7-12,17-18,20-21H,1-3,6,13-16,22H2
• InChIKey: XUMNDEDJVWYXQE-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 87.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?

The IUPAC name of 3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (CID 177375720) is 3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc([Se]CCCN5CCCCC5)cn4)c3)n2)c1.

What is the InChIKey of 3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?

The InChIKey is XUMNDEDJVWYXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6OSe/c31-19-23-7-4-9-25(17-23)28-11-12-29(37)36(34-28)22-24-8-5-10-26(18-24)30-32-20-27(21-33-30)38-16-6-15-35-13-2-1-3-14-35/h4-5,7-12,17-18,20-21H,1-3,6,13-16,22H2.

What are the key properties of 3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?

3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile has a molecular weight of 569.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-oxo-1-[[3-[5-(3-piperidin-1-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 177375720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).