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

C21H31N6O4+ — CID 91166112

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

(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 91166112) has the molecular formula C21H31N6O4+ and a molecular weight of 431.52 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]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

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]-2-methylpyrrolidin-1-ium-1-carboxylic acid
• PubChem CID: 91166112
• Molecular Formula: C21H31N6O4+
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.24
• IUPAC Name: (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
• SMILES: CC(=O)N1CCN(c2nc3c(c([N+]4(C(=O)O)CCC[C@H]4C)n2)CN(C(C)C)C3=O)CC1
• InChI: InChI=1S/C21H30N6O4/c1-13(2)26-12-16-17(19(26)29)22-20(25-9-7-24(8-10-25)15(4)28)23-18(16)27(21(30)31)11-5-6-14(27)3/h13-14H,5-12H2,1-4H3/p+1/t14-,27?/m1/s1
• InChIKey: ZPFPRWKKGADTNW-VPTPNUDRSA-O
• XLogP: 1.68
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	1.68
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]-2-methylpyrrolidin-1-ium-1-carboxylic acid?

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]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 91166112) is (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

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]-2-methylpyrrolidin-1-ium-1-carboxylic acid?

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]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CC(=O)N1CCN(c2nc3c(c([N+]4(C(=O)O)CCC[C@H]4C)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]-2-methylpyrrolidin-1-ium-1-carboxylic acid?

The InChIKey is ZPFPRWKKGADTNW-VPTPNUDRSA-O. The full InChI is InChI=1S/C21H30N6O4/c1-13(2)26-12-16-17(19(26)29)22-20(25-9-7-24(8-10-25)15(4)28)23-18(16)27(21(30)31)11-5-6-14(27)3/h13-14H,5-12H2,1-4H3/p+1/t14-,27?/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]-2-methylpyrrolidin-1-ium-1-carboxylic acid?

(2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 431.52 g/mol, XLogP of 1.68, 3 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]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 91166112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).