(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide

C28H38N7O3+ — CID 87555081

About (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide

(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87555081) has the molecular formula C28H38N7O3+ and a molecular weight of 520.66 g/mol. Its IUPAC name is (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87555081
• Molecular Formula: C28H38N7O3+
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.30
• IUPAC Name: (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide
• SMILES: CC(=O)N1CCN(c2nc3c(c([N+]4(C)CCC[C@@H]4C(=O)NCc4ccccc4)n2)CN(C(C)C)C3=O)CC1
• InChI: InChI=1S/C28H37N7O3/c1-19(2)34-18-22-24(27(34)38)30-28(33-14-12-32(13-15-33)20(3)36)31-25(22)35(4)16-8-11-23(35)26(37)29-17-21-9-6-5-7-10-21/h5-7,9-10,19,23H,8,11-18H2,1-4H3/p+1/t23-,35?/m1/s1
• InChIKey: YBBIQAUAGPQYPF-MMHRDOBHSA-O
• XLogP: 1.93
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide (CID 87555081) is (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide.

What is the SMILES notation for (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide?

The canonical SMILES for (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide is CC(=O)N1CCN(c2nc3c(c([N+]4(C)CCC[C@@H]4C(=O)NCc4ccccc4)n2)CN(C(C)C)C3=O)CC1.

What is the InChIKey of (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide?

The InChIKey is YBBIQAUAGPQYPF-MMHRDOBHSA-O. The full InChI is InChI=1S/C28H37N7O3/c1-19(2)34-18-22-24(27(34)38)30-28(33-14-12-32(13-15-33)20(3)36)31-25(22)35(4)16-8-11-23(35)26(37)29-17-21-9-6-5-7-10-21/h5-7,9-10,19,23H,8,11-18H2,1-4H3/p+1/t23-,35?/m1/s1.

What are the key properties of (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide?

(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-N-benzyl-1-methylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87555081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).