ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate

C25H25N5O4S — CID 53088336

IUPACethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c2nc(-c3ccc(SC)cc3)nc(C(N)=O)c21
InChIInChI=1S/C25H25N5O4S/c1-5-34-19(31)13-29-21-20(22(26)32)27-23(16-7-10-18(35-4)11-8-16)28-24(21)30(25(29)33)17-9-6-14(2)15(3)12-17/h6-12H,5,13H2,1-4H3,(H2,26,32)
InChIKeyZLPXANWXWPJBOV-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.25
Rot. Bonds7

About ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate

ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate (PubChem CID 53088336) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate
PubChem CID53088336
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Nameethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c2nc(-c3ccc(SC)cc3)nc(C(N)=O)c21
InChIInChI=1S/C25H25N5O4S/c1-5-34-19(31)13-29-21-20(22(26)32)27-23(16-7-10-18(35-4)11-8-16)28-24(21)30(25(29)33)17-9-6-14(2)15(3)12-17/h6-12H,5,13H2,1-4H3,(H2,26,32)
InChIKeyZLPXANWXWPJBOV-UHFFFAOYSA-N
XLogP3.25
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-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-[9-(1,3-benzodioxol-5-yl)-6-carbamoyl-2-(4-methylphenyl)-8-oxopurin-7-yl]acetate
CID 53088109
7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide
CID 53088282
9-(3,4-dimethylphenyl)-7-methyl-2-(4-methylphenyl)-8-oxopurine-6-carboxamide
CID 53008362
ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088278
9-(3,4-dimethylphenyl)-7-ethyl-2-methyl-8-oxopurine-6-carboxamide
CID 53088314
9-(3,4-dimethylphenyl)-7-ethyl-2-(2-methoxyphenyl)-8-oxopurine-6-carboxamide
CID 53088313
7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide
CID 53088289
2-(3,5-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088320
9-(3,4-dimethylphenyl)-N,N,7-triethyl-8-oxo-2-phenylpurine-6-carboxamide
CID 20854912
methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate
CID 53088200

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate (CID 53088336) is ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate is CCOC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c2nc(-c3ccc(SC)cc3)nc(C(N)=O)c21.
What is the InChIKey of ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate?
The InChIKey is ZLPXANWXWPJBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-5-34-19(31)13-29-21-20(22(26)32)27-23(16-7-10-18(35-4)11-8-16)28-24(21)30(25(29)33)17-9-6-14(2)15(3)12-17/h6-12H,5,13H2,1-4H3,(H2,26,32).
What are the key properties of ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate?
ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate has a molecular weight of 491.57 g/mol, XLogP of 3.25, 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-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate is sourced from PubChem (CID 53088336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).