1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

C26H25N7O5 — CID 5280204

About 1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 5280204) has the molecular formula C26H25N7O5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
• PubChem CID: 5280204
• Molecular Formula: C26H25N7O5
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.19
• IUPAC Name: 1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
• SMILES: COc1nc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cnc1N
• InChI: InChI=1S/C26H25N7O5/c1-37-18-14-29-20(17-13-30-23(27)24(31-17)38-2)21-19(18)16(12-28-21)22(34)26(36)33-10-8-32(9-11-33)25(35)15-6-4-3-5-7-15/h3-7,12-14,28H,8-11H2,1-2H3,(H2,27,30)
• InChIKey: NVGMWTPYPRAGAE-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 156.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
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-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?

The IUPAC name of 1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (CID 5280204) is 1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

What is the SMILES notation for 1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?

The canonical SMILES for 1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is COc1nc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cnc1N.

What is the InChIKey of 1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?

The InChIKey is NVGMWTPYPRAGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O5/c1-37-18-14-29-20(17-13-30-23(27)24(31-17)38-2)21-19(18)16(12-28-21)22(34)26(36)33-10-8-32(9-11-33)25(35)15-6-4-3-5-7-15/h3-7,12-14,28H,8-11H2,1-2H3,(H2,27,30).

What are the key properties of 1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?

1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 515.53 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(5-amino-6-methoxypyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 5280204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).