3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile

C31H32N6O2 — CID 46836601

About 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile

3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (PubChem CID 46836601) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
• PubChem CID: 46836601
• Molecular Formula: C31H32N6O2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.26
• IUPAC Name: 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
• SMILES: CC(C)N1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
• InChI: InChI=1S/C31H32N6O2/c1-22(2)36-13-11-23(12-14-36)21-39-28-18-33-31(34-19-28)27-8-4-6-25(16-27)20-37-30(38)10-9-29(35-37)26-7-3-5-24(15-26)17-32/h3-10,15-16,18-19,22-23H,11-14,20-21H2,1-2H3
• InChIKey: NNAPDYXSNUPHIE-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 96.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?

The IUPAC name of 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (CID 46836601) is 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is CC(C)N1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1.

What is the InChIKey of 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?

The InChIKey is NNAPDYXSNUPHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-22(2)36-13-11-23(12-14-36)21-39-28-18-33-31(34-19-28)27-8-4-6-25(16-27)20-37-30(38)10-9-29(35-37)26-7-3-5-24(15-26)17-32/h3-10,15-16,18-19,22-23H,11-14,20-21H2,1-2H3.

What are the key properties of 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?

3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile has a molecular weight of 520.64 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 46836601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).