1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C27H27N7O3 — CID 59113379

About 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 59113379) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 59113379
• Molecular Formula: C27H27N7O3
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.22
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: CCNc1cnc(-c2ncc(C)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1
• InChI: InChI=1S/C27H27N7O3/c1-3-28-21-16-29-20(15-30-21)23-24-22(17(2)13-31-23)19(14-32-24)25(35)27(37)34-11-9-33(10-12-34)26(36)18-7-5-4-6-8-18/h4-8,13-16,32H,3,9-12H2,1-2H3,(H,28,30)
• InChIKey: RYMOKPBROYTHEK-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 59113379) is 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CCNc1cnc(-c2ncc(C)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is RYMOKPBROYTHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-3-28-21-16-29-20(15-30-21)23-24-22(17(2)13-31-23)19(14-32-24)25(35)27(37)34-11-9-33(10-12-34)26(36)18-7-5-4-6-8-18/h4-8,13-16,32H,3,9-12H2,1-2H3,(H,28,30).

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 497.56 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(ethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 59113379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).