ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate

C23H20FN5O5 — CID 53088278

IUPACethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccccc3OC)nc(C(N)=O)c21
InChIInChI=1S/C23H20FN5O5/c1-3-34-17(30)12-28-19-18(20(25)31)26-21(15-6-4-5-7-16(15)33-2)27-22(19)29(23(28)32)14-10-8-13(24)9-11-14/h4-11H,3,12H2,1-2H3,(H2,25,31)
InChIKeyCPDJPDYFQYZTQE-UHFFFAOYSA-N
MW465.44 g/mol
LogP2.06
Rot. Bonds7

About ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate

ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate (PubChem CID 53088278) has the molecular formula C23H20FN5O5 and a molecular weight of 465.44 g/mol. Its IUPAC name is ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
PubChem CID53088278
Molecular FormulaC23H20FN5O5
Molecular Weight465.44 g/mol
Exact Mass465.14
IUPAC Nameethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccccc3OC)nc(C(N)=O)c21
InChIInChI=1S/C23H20FN5O5/c1-3-34-17(30)12-28-19-18(20(25)31)26-21(15-6-4-5-7-16(15)33-2)27-22(19)29(23(28)32)14-10-8-13(24)9-11-14/h4-11H,3,12H2,1-2H3,(H2,25,31)
InChIKeyCPDJPDYFQYZTQE-UHFFFAOYSA-N
XLogP2.06
TPSA131.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate
CID 53088263
ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088334
ethyl 2-[6-carbamoyl-2-(2-chlorophenyl)-9-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088106
9-(3,4-dimethylphenyl)-7-ethyl-2-(2-methoxyphenyl)-8-oxopurine-6-carboxamide
CID 53088313
2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088202
ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate
CID 53088336
9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide
CID 53088244
7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53008334
methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate
CID 53088200
2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088232
9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide
CID 53043709
2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088168

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate (CID 53088278) is ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate is CCOC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccccc3OC)nc(C(N)=O)c21.
What is the InChIKey of ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate?
The InChIKey is CPDJPDYFQYZTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O5/c1-3-34-17(30)12-28-19-18(20(25)31)26-21(15-6-4-5-7-16(15)33-2)27-22(19)29(23(28)32)14-10-8-13(24)9-11-14/h4-11H,3,12H2,1-2H3,(H2,25,31).
What are the key properties of ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate?
ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate has a molecular weight of 465.44 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate is sourced from PubChem (CID 53088278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).