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

C27H36N7O3+ — CID 87555533

About (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-benzylpyrrolidin-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]-1-benzylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87555533) has the molecular formula C27H36N7O3+ and a molecular weight of 506.63 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]-1-benzylpyrrolidin-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]-1-benzylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87555533
• Molecular Formula: C27H36N7O3+
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.29
• IUPAC Name: (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-benzylpyrrolidin-1-ium-2-carboxamide
• SMILES: CC(=O)N1CCN(c2nc3c(c([N+]4(Cc5ccccc5)CCC[C@@H]4C(N)=O)n2)CN(C(C)C)C3=O)CC1
• InChI: InChI=1S/C27H35N7O3/c1-18(2)33-16-21-23(26(33)37)29-27(32-13-11-31(12-14-32)19(3)35)30-25(21)34(15-7-10-22(34)24(28)36)17-20-8-5-4-6-9-20/h4-6,8-9,18,22H,7,10-17H2,1-3H3,(H-,28,36)/p+1/t22-,34?/m1/s1
• InChIKey: VHVRLQQHXIWPSE-PVFJFFHYSA-O
• XLogP: 1.66
• TPSA: 112.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	1.66
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]-1-benzylpyrrolidin-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]-1-benzylpyrrolidin-1-ium-2-carboxamide (CID 87555533) is (2R)-1-[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-benzylpyrrolidin-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]-1-benzylpyrrolidin-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]-1-benzylpyrrolidin-1-ium-2-carboxamide is CC(=O)N1CCN(c2nc3c(c([N+]4(Cc5ccccc5)CCC[C@@H]4C(N)=O)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]-1-benzylpyrrolidin-1-ium-2-carboxamide?

The InChIKey is VHVRLQQHXIWPSE-PVFJFFHYSA-O. The full InChI is InChI=1S/C27H35N7O3/c1-18(2)33-16-21-23(26(33)37)29-27(32-13-11-31(12-14-32)19(3)35)30-25(21)34(15-7-10-22(34)24(28)36)17-20-8-5-4-6-9-20/h4-6,8-9,18,22H,7,10-17H2,1-3H3,(H-,28,36)/p+1/t22-,34?/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]-1-benzylpyrrolidin-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]-1-benzylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 1.66, 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]-1-benzylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87555533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).