1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

C26H26N8O4 — CID 5280207

About 1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 5280207) has the molecular formula C26H26N8O4 and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 5280207
• Molecular Formula: C26H26N8O4
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.21
• IUPAC Name: 1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2cnc(N(C)C)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c12
• InChI: InChI=1S/C26H26N8O4/c1-32(2)20-15-28-18(13-29-20)22-23-21(19(38-3)14-31-22)16(12-30-23)24(35)26(37)34-10-8-33(9-11-34)25(36)17-6-4-5-7-27-17/h4-7,12-15,30H,8-11H2,1-3H3
• InChIKey: GHQUPNJQVCLASN-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 137.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 5280207) is 1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-c2cnc(N(C)C)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c12.

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

The InChIKey is GHQUPNJQVCLASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O4/c1-32(2)20-15-28-18(13-29-20)22-23-21(19(38-3)14-31-22)16(12-30-23)24(35)26(37)34-10-8-33(9-11-34)25(36)17-6-4-5-7-27-17/h4-7,12-15,30H,8-11H2,1-3H3.

What are the key properties of 1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 514.55 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-(dimethylamino)pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 5280207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).