1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide

C25H24N8O4 — CID 25024298

About 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide

1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide (PubChem CID 25024298) has the molecular formula C25H24N8O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide
• PubChem CID: 25024298
• Molecular Formula: C25H24N8O4
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.19
• IUPAC Name: 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide
• SMILES: CN(C)C(=O)c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
• InChI: InChI=1S/C25H24N8O4/c1-30(2)24(36)18-8-9-33(29-18)22-20-19(27-15-28-22)17(14-26-20)21(34)25(37)32-12-10-31(11-13-32)23(35)16-6-4-3-5-7-16/h3-9,14-15,26H,10-13H2,1-2H3
• InChIKey: DLGCNOGNDXYHQX-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 137.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	1.01
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-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide?

The IUPAC name of 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide (CID 25024298) is 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide?

The canonical SMILES for 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide is CN(C)C(=O)c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.

What is the InChIKey of 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide?

The InChIKey is DLGCNOGNDXYHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O4/c1-30(2)24(36)18-8-9-33(29-18)22-20-19(27-15-28-22)17(14-26-20)21(34)25(37)32-12-10-31(11-13-32)23(35)16-6-4-3-5-7-16/h3-9,14-15,26H,10-13H2,1-2H3.

What are the key properties of 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide?

1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide has a molecular weight of 500.52 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N,N-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 25024298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).