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

C23H29FN6O3 — CID 66954845

IUPAC8-(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
SMILESCCOCCn1c(=O)c2c(nc(N3CCC4CNCC43)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C23H29FN6O3/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/h4-7,16,18,25H,3,8-14H2,1-2H3
InChIKeyGIWJBRMEUUVOLH-UHFFFAOYSA-N
MW456.52 g/mol
LogP0.92
Rot. Bonds7

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

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 (PubChem CID 66954845) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 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.

Molecular Properties

Compound Name8-(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
PubChem CID66954845
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC Name8-(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
SMILESCCOCCn1c(=O)c2c(nc(N3CCC4CNCC43)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C23H29FN6O3/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/h4-7,16,18,25H,3,8-14H2,1-2H3
InChIKeyGIWJBRMEUUVOLH-UHFFFAOYSA-N
XLogP0.92
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-1-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66954015
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
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66954324
2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid
CID 66953411
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 66954323
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(1,3-oxazol-2-ylmethyl)-1-(2-phenoxyethyl)purine-2,6-dione
CID 66954357
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-(cyclohexylmethyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione
CID 66953738
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66953606
1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610003
3-(2-ethoxyethyl)-9-(4-fluorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4859272
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione;hydrochloride
CID 66953795

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?
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 (CID 66954845) 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.
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?
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 is CCOCCn1c(=O)c2c(nc(N3CCC4CNCC43)n2Cc2ccc(F)cc2)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)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is GIWJBRMEUUVOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3/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/h4-7,16,18,25H,3,8-14H2,1-2H3.
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)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
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 has a molecular weight of 456.52 g/mol, XLogP of 0.92, 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)-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 66954845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).