6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid

C21H32N6O4 — CID 174592469

About 6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid

6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid (PubChem CID 174592469) has the molecular formula C21H32N6O4 and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid
• PubChem CID: 174592469
• Molecular Formula: C21H32N6O4
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.25
• IUPAC Name: 6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid
• SMILES: CC(=O)N1CCN(c2nc(NCCCCCC(=O)O)c3c(n2)C(=O)N(C(C)C)C3)CC1
• InChI: InChI=1S/C21H32N6O4/c1-14(2)27-13-16-18(20(27)31)23-21(26-11-9-25(10-12-26)15(3)28)24-19(16)22-8-6-4-5-7-17(29)30/h14H,4-13H2,1-3H3,(H,29,30)(H,22,23,24)
• InChIKey: UPBQWYPQZWTRGT-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid?

The IUPAC name of 6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid (CID 174592469) is 6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid.

What is the SMILES notation for 6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid?

The canonical SMILES for 6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid is CC(=O)N1CCN(c2nc(NCCCCCC(=O)O)c3c(n2)C(=O)N(C(C)C)C3)CC1.

What is the InChIKey of 6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid?

The InChIKey is UPBQWYPQZWTRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O4/c1-14(2)27-13-16-18(20(27)31)23-21(26-11-9-25(10-12-26)15(3)28)24-19(16)22-8-6-4-5-7-17(29)30/h14H,4-13H2,1-3H3,(H,29,30)(H,22,23,24).

What are the key properties of 6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid?

6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid has a molecular weight of 432.53 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(4-acetylpiperazin-1-yl)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 174592469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).