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

C29H25N7O4 — CID 5280222

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

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280222) has the molecular formula C29H25N7O4 and a molecular weight of 535.56 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 5280222
• Molecular Formula: C29H25N7O4
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.20
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2cnc(-n3cccc3)nc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C29H25N7O4/c1-40-22-18-31-24(20-15-32-29(33-16-20)36-9-5-6-10-36)25-23(22)21(17-30-25)26(37)28(39)35-13-11-34(12-14-35)27(38)19-7-3-2-4-8-19/h2-10,15-18,30H,11-14H2,1H3
• InChIKey: XBXIULSLIRWADG-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5280222) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

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

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-c2cnc(-n3cccc3)nc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

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

The InChIKey is XBXIULSLIRWADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O4/c1-40-22-18-31-24(20-15-32-29(33-16-20)36-9-5-6-10-36)25-23(22)21(17-30-25)26(37)28(39)35-13-11-34(12-14-35)27(38)19-7-3-2-4-8-19/h2-10,15-18,30H,11-14H2,1H3.

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

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 535.56 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).