1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone

C28H30N8O — CID 159180378

About 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone

1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone (PubChem CID 159180378) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone
• PubChem CID: 159180378
• Molecular Formula: C28H30N8O
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.25
• IUPAC Name: 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone
• SMILES: CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncc(N6CCCC6)n5)ccc4nn3)ccn2)CC1
• InChI: InChI=1S/C28H30N8O/c1-34-10-12-36(13-11-34)27-16-21(6-7-30-27)26(37)17-23-15-22-14-20(4-5-24(22)33-32-23)25-18-29-19-28(31-25)35-8-2-3-9-35/h4-7,14-16,18-19H,2-3,8-13,17H2,1H3
• InChIKey: KMURPDNPOQFWJR-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 91.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone?

The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone (CID 159180378) is 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone.

What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone?

The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone is CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncc(N6CCCC6)n5)ccc4nn3)ccn2)CC1.

What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone?

The InChIKey is KMURPDNPOQFWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c1-34-10-12-36(13-11-34)27-16-21(6-7-30-27)26(37)17-23-15-22-14-20(4-5-24(22)33-32-23)25-18-29-19-28(31-25)35-8-2-3-9-35/h4-7,14-16,18-19H,2-3,8-13,17H2,1H3.

What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone?

1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone has a molecular weight of 494.60 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(6-pyrrolidin-1-ylpyrazin-2-yl)cinnolin-3-yl]ethanone is sourced from PubChem (CID 159180378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).