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

C23H20FN5O5 — CID 53088278

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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