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

C27H27N7O3 — CID 59113423

About 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)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-(dimethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 59113423) 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-(dimethylamino)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-(dimethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 59113423
• Molecular Formula: C27H27N7O3
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.22
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: Cc1cnc(-c2cnc(N(C)C)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C27H27N7O3/c1-17-13-30-23(20-15-29-21(16-28-20)32(2)3)24-22(17)19(14-31-24)25(35)27(37)34-11-9-33(10-12-34)26(36)18-7-5-4-6-8-18/h4-8,13-16,31H,9-12H2,1-3H3
• InChIKey: HFQXJHCEYQIXGK-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 115.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
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-(dimethylamino)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-(dimethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 59113423) is 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)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-(dimethylamino)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-(dimethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is Cc1cnc(-c2cnc(N(C)C)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

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

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

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-(dimethylamino)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-(dimethylamino)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 2.56, 5 rotatable bonds, 1 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-(dimethylamino)pyrazin-2-yl]-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 59113423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).