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

C29H25N7O3 — CID 59113460

About 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-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-methyl-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 59113460) has the molecular formula C29H25N7O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-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-methyl-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 59113460
• Molecular Formula: C29H25N7O3
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.20
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: Cc1cnc(-c2cnc(-n3cccc3)nc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C29H25N7O3/c1-19-15-30-24(21-16-32-29(33-17-21)36-9-5-6-10-36)25-23(19)22(18-31-25)26(37)28(39)35-13-11-34(12-14-35)27(38)20-7-3-2-4-8-20/h2-10,15-18,31H,11-14H2,1H3
• InChIKey: HSIVBHZWTDOEEO-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 117.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	3.29
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-[4-methyl-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-methyl-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 59113460) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-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-methyl-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-methyl-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is Cc1cnc(-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-methyl-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is HSIVBHZWTDOEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O3/c1-19-15-30-24(21-16-32-29(33-17-21)36-9-5-6-10-36)25-23(19)22(18-31-25)26(37)28(39)35-13-11-34(12-14-35)27(38)20-7-3-2-4-8-20/h2-10,15-18,31H,11-14H2,1H3.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-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-methyl-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 519.57 g/mol, XLogP of 3.29, 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-[4-methyl-7-(2-pyrrol-1-ylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 59113460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).