2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

C28H32N8O — CID 159029466

About 2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 159029466) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
• PubChem CID: 159029466
• Molecular Formula: C28H32N8O
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.27
• IUPAC Name: 2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
• SMILES: CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncc(NC(C)(C)C)n5)ccc4nn3)ccn2)CC1
• InChI: InChI=1S/C28H32N8O/c1-28(2,3)32-26-18-29-17-24(31-26)19-5-6-23-21(13-19)14-22(33-34-23)16-25(37)20-7-8-30-27(15-20)36-11-9-35(4)10-12-36/h5-8,13-15,17-18H,9-12,16H2,1-4H3,(H,31,32)
• InChIKey: JURTYAZAIWPPQQ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 100.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 159029466) is 2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.

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

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

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

The InChIKey is JURTYAZAIWPPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-28(2,3)32-26-18-29-17-24(31-26)19-5-6-23-21(13-19)14-22(33-34-23)16-25(37)20-7-8-30-27(15-20)36-11-9-35(4)10-12-36/h5-8,13-15,17-18H,9-12,16H2,1-4H3,(H,31,32).

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

2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 496.62 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-(tert-butylamino)pyrazin-2-yl]cinnolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 159029466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).