8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C24H29F3N6O3 — CID 87213682

About 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 87213682) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 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)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
• PubChem CID: 87213682
• Molecular Formula: C24H29F3N6O3
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.23
• IUPAC Name: 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
• SMILES: CCOCCn1c(=O)c2c(nc(N3CCC4CNCC43)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O
• InChI: InChI=1S/C24H29F3N6O3/c1-3-36-10-9-32-21(34)19-20(30(2)23(32)35)29-22(31-8-7-16-12-28-13-18(16)31)33(19)14-15-5-4-6-17(11-15)24(25,26)27/h4-6,11,16,18,28H,3,7-10,12-14H2,1-2H3
• InChIKey: IUTYQGUIWGDLLJ-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 86.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?

The IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 87213682) is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

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)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?

The canonical SMILES for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is CCOCCn1c(=O)c2c(nc(N3CCC4CNCC43)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O.

What is the InChIKey of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?

The InChIKey is IUTYQGUIWGDLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-3-36-10-9-32-21(34)19-20(30(2)23(32)35)29-22(31-8-7-16-12-28-13-18(16)31)33(19)14-15-5-4-6-17(11-15)24(25,26)27/h4-6,11,16,18,28H,3,7-10,12-14H2,1-2H3.

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)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-(2-ethoxyethyl)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 506.53 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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)-3-methyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 87213682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).