3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile

C25H31N7O — CID 57443042

About 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile

3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile (PubChem CID 57443042) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile
• PubChem CID: 57443042
• Molecular Formula: C25H31N7O
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.26
• IUPAC Name: 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2cnc(N3CCN(CC(=O)N4CCN(C5CCC5)CC4)CC3)cn2)c1
• InChI: InChI=1S/C25H31N7O/c26-16-20-3-1-4-21(15-20)23-17-28-24(18-27-23)31-9-7-29(8-10-31)19-25(33)32-13-11-30(12-14-32)22-5-2-6-22/h1,3-4,15,17-18,22H,2,5-14,19H2
• InChIKey: XWECMGYHDWSCEQ-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 79.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile?

The IUPAC name of 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile (CID 57443042) is 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile.

What is the SMILES notation for 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile?

The canonical SMILES for 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile is N#Cc1cccc(-c2cnc(N3CCN(CC(=O)N4CCN(C5CCC5)CC4)CC3)cn2)c1.

What is the InChIKey of 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile?

The InChIKey is XWECMGYHDWSCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c26-16-20-3-1-4-21(15-20)23-17-28-24(18-27-23)31-9-7-29(8-10-31)19-25(33)32-13-11-30(12-14-32)22-5-2-6-22/h1,3-4,15,17-18,22H,2,5-14,19H2.

What are the key properties of 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile?

3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile has a molecular weight of 445.57 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 57443042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).