ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate

C26H27FN4O4 — CID 46061187

IUPACethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1ccc(C(C)C)cc1
InChIInChI=1S/C26H27FN4O4/c1-5-35-25(33)17(4)30-15-28-23-22(30)24(32)29(14-19-8-6-7-9-21(19)27)26(34)31(23)20-12-10-18(11-13-20)16(2)3/h6-13,15-17H,5,14H2,1-4H3
InChIKeyHNLQXLULBKAVGH-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.78
Rot. Bonds7

About ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate

ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate (PubChem CID 46061187) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
PubChem CID46061187
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Nameethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1ccc(C(C)C)cc1
InChIInChI=1S/C26H27FN4O4/c1-5-35-25(33)17(4)30-15-28-23-22(30)24(32)29(14-19-8-6-7-9-21(19)27)26(34)31(23)20-12-10-18(11-13-20)16(2)3/h6-13,15-17H,5,14H2,1-4H3
InChIKeyHNLQXLULBKAVGH-UHFFFAOYSA-N
XLogP3.78
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate with MolForge

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Related Compounds

HC-030031
CID 1150897
L-97-1
CID 11627742
3-benzyl-7-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3870176
8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3699796
8-[(dibenzylamino)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3740004
Tcs 5861528
CID 2873523
Dimabefylline
CID 71646
3-(4-aminophenethyl)-7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-1-propyl-1H-purine-2,6(3H,7H)-dione
CID 46229272
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(4-ethylphenyl)acetamide
CID 975372
1,3-Dimethyl-8-(4-morpholinyl)-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 981032
7-hydroxy-1,3-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3704829
[2-(4-Methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4577564

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate?
The IUPAC name of ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate (CID 46061187) is ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate?
The canonical SMILES for ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate is CCOC(=O)C(C)n1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate?
The InChIKey is HNLQXLULBKAVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-5-35-25(33)17(4)30-15-28-23-22(30)24(32)29(14-19-8-6-7-9-21(19)27)26(34)31(23)20-12-10-18(11-13-20)16(2)3/h6-13,15-17H,5,14H2,1-4H3.
What are the key properties of ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate?
ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate has a molecular weight of 478.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate is sourced from PubChem (CID 46061187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).