8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C25H30F4N6O5 — CID 66954844

About 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 66954844) has the molecular formula C25H30F4N6O5 and a molecular weight of 570.54 g/mol. Its IUPAC name is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 66954844
• Molecular Formula: C25H30F4N6O5
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.22
• IUPAC Name: 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid
• SMILES: CCOCCn1c(=O)c2c(nc(N3CCC4CNCC43)n2Cc2ccc(F)cc2)n(C)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H29FN6O3.C2HF3O2/c1-3-33-11-10-29-21(31)19-20(27(2)23(29)32)26-22(28-9-8-16-12-25-13-18(16)28)30(19)14-15-4-6-17(24)7-5-15;3-2(4,5)1(6)7/h4-7,16,18,25H,3,8-14H2,1-2H3;(H,6,7)
• InChIKey: YOUOVYBTEOFQKT-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 123.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 66954844) is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CCOCCn1c(=O)c2c(nc(N3CCC4CNCC43)n2Cc2ccc(F)cc2)n(C)c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

The InChIKey is YOUOVYBTEOFQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3.C2HF3O2/c1-3-33-11-10-29-21(31)19-20(27(2)23(29)32)26-22(28-9-8-16-12-25-13-18(16)28)30(19)14-15-4-6-17(24)7-5-15;3-2(4,5)1(6)7/h4-7,16,18,25H,3,8-14H2,1-2H3;(H,6,7).

What are the key properties of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid?

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 570.54 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66954844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).