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

C22H17F2N5O4 — CID 53088263

IUPACethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccc(F)cc3)nc(C(N)=O)c21
InChIInChI=1S/C22H17F2N5O4/c1-2-33-16(30)11-28-18-17(19(25)31)26-20(12-3-5-13(23)6-4-12)27-21(18)29(22(28)32)15-9-7-14(24)8-10-15/h3-10H,2,11H2,1H3,(H2,25,31)
InChIKeyWPVCJZMUHOMFHG-UHFFFAOYSA-N
MW453.41 g/mol
LogP2.19
Rot. Bonds6

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

ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate (PubChem CID 53088263) has the molecular formula C22H17F2N5O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate
PubChem CID53088263
Molecular FormulaC22H17F2N5O4
Molecular Weight453.41 g/mol
Exact Mass453.12
IUPAC Nameethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccc(F)cc3)nc(C(N)=O)c21
InChIInChI=1S/C22H17F2N5O4/c1-2-33-16(30)11-28-18-17(19(25)31)26-20(12-3-5-13(23)6-4-12)27-21(18)29(22(28)32)15-9-7-14(24)8-10-15/h3-10H,2,11H2,1H3,(H2,25,31)
InChIKeyWPVCJZMUHOMFHG-UHFFFAOYSA-N
XLogP2.19
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088278
ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate
CID 53088336
methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate
CID 53088200
ethyl 2-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate
CID 53088109
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide
CID 53088211
2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088207
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088202
ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088334
7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088146
2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088168
2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088232

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate (CID 53088263) is ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate is CCOC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccc(F)cc3)nc(C(N)=O)c21.
What is the InChIKey of ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate?
The InChIKey is WPVCJZMUHOMFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O4/c1-2-33-16(30)11-28-18-17(19(25)31)26-20(12-3-5-13(23)6-4-12)27-21(18)29(22(28)32)15-9-7-14(24)8-10-15/h3-10H,2,11H2,1H3,(H2,25,31).
What are the key properties of ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate?
ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate has a molecular weight of 453.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate is sourced from PubChem (CID 53088263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).