1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C27H26N6O5 — CID 59693825

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 59693825) has the molecular formula C27H26N6O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 59693825
• Molecular Formula: C27H26N6O5
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.20
• IUPAC Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1ncc(-c2nccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)c(OC)n1
• InChI: InChI=1S/C27H26N6O5/c1-16-15-32(25(35)17-7-5-4-6-8-17)11-12-33(16)26(36)23(34)19-13-29-21-18(19)9-10-28-22(21)20-14-30-27(38-3)31-24(20)37-2/h4-10,13-14,16,29H,11-12,15H2,1-3H3/t16-/m1/s1
• InChIKey: KDXIBCGYLUKXHY-MRXNPFEDSA-N
• XLogP: 2.59
• TPSA: 130.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	2.59
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-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 59693825) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1ncc(-c2nccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)c(OC)n1.

What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is KDXIBCGYLUKXHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H26N6O5/c1-16-15-32(25(35)17-7-5-4-6-8-17)11-12-33(16)26(36)23(34)19-13-29-21-18(19)9-10-28-22(21)20-14-30-27(38-3)31-24(20)37-2/h4-10,13-14,16,29H,11-12,15H2,1-3H3/t16-/m1/s1.

What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 514.54 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 59693825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).