3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile

C31H29N9O — CID 25173214

About 3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile

3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (PubChem CID 25173214) has the molecular formula C31H29N9O and a molecular weight of 543.64 g/mol. Its IUPAC name is 3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
• PubChem CID: 25173214
• Molecular Formula: C31H29N9O
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.25
• IUPAC Name: 3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(-c5cnn(CCN6CCNCC6)c5)cn4)c3)n2)c1
• InChI: InChI=1S/C31H29N9O/c32-17-23-3-1-5-25(15-23)29-7-8-30(41)40(37-29)21-24-4-2-6-26(16-24)31-34-18-27(19-35-31)28-20-36-39(22-28)14-13-38-11-9-33-10-12-38/h1-8,15-16,18-20,22,33H,9-14,21H2
• InChIKey: UPDIMPKYNJKRCQ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 117.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (CID 25173214) is 3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.

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

The canonical SMILES for 3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(-c5cnn(CCN6CCNCC6)c5)cn4)c3)n2)c1.

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

The InChIKey is UPDIMPKYNJKRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O/c32-17-23-3-1-5-25(15-23)29-7-8-30(41)40(37-29)21-24-4-2-6-26(16-24)31-34-18-27(19-35-31)28-20-36-39(22-28)14-13-38-11-9-33-10-12-38/h1-8,15-16,18-20,22,33H,9-14,21H2.

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

3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile has a molecular weight of 543.64 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-oxo-1-[[3-[5-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 25173214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).