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

C25H23N7O3 — CID 59113411

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

1-[7-(2-aminopyrimidin-5-yl)-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 59113411) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-[7-(2-aminopyrimidin-5-yl)-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-(2-aminopyrimidin-5-yl)-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
• PubChem CID: 59113411
• Molecular Formula: C25H23N7O3
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.19
• IUPAC Name: 1-[7-(2-aminopyrimidin-5-yl)-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
• SMILES: Cc1cnc(-c2cnc(N)nc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C25H23N7O3/c1-15-11-27-20(17-12-29-25(26)30-13-17)21-19(15)18(14-28-21)22(33)24(35)32-9-7-31(8-10-32)23(34)16-5-3-2-4-6-16/h2-6,11-14,28H,7-10H2,1H3,(H2,26,29,30)
• InChIKey: UUKNPMPUELPOQW-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 138.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
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-[7-(2-aminopyrimidin-5-yl)-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?

The IUPAC name of 1-[7-(2-aminopyrimidin-5-yl)-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (CID 59113411) is 1-[7-(2-aminopyrimidin-5-yl)-4-methyl-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-(2-aminopyrimidin-5-yl)-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?

The canonical SMILES for 1-[7-(2-aminopyrimidin-5-yl)-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is Cc1cnc(-c2cnc(N)nc2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

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

The InChIKey is UUKNPMPUELPOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-15-11-27-20(17-12-29-25(26)30-13-17)21-19(15)18(14-28-21)22(33)24(35)32-9-7-31(8-10-32)23(34)16-5-3-2-4-6-16/h2-6,11-14,28H,7-10H2,1H3,(H2,26,29,30).

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

1-[7-(2-aminopyrimidin-5-yl)-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 469.51 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(2-aminopyrimidin-5-yl)-4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 59113411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).