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

C26H27N5O5 — CID 53088334

IUPACethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c2nc(-c3ccccc3OCC)nc(C(N)=O)c21
InChIInChI=1S/C26H27N5O5/c1-5-35-19-10-8-7-9-18(19)24-28-21(23(27)33)22-25(29-24)31(17-12-11-15(3)16(4)13-17)26(34)30(22)14-20(32)36-6-2/h7-13H,5-6,14H2,1-4H3,(H2,27,33)
InChIKeyAVARYZMIMWAMPU-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.93
Rot. Bonds8

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

ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate (PubChem CID 53088334) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate
PubChem CID53088334
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Nameethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c2nc(-c3ccccc3OCC)nc(C(N)=O)c21
InChIInChI=1S/C26H27N5O5/c1-5-35-19-10-8-7-9-18(19)24-28-21(23(27)33)22-25(29-24)31(17-12-11-15(3)16(4)13-17)26(34)30(22)14-20(32)36-6-2/h7-13H,5-6,14H2,1-4H3,(H2,27,33)
InChIKeyAVARYZMIMWAMPU-UHFFFAOYSA-N
XLogP2.93
TPSA131.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088278
9-(3,4-dimethylphenyl)-7-ethyl-2-(2-methoxyphenyl)-8-oxopurine-6-carboxamide
CID 53088313
ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(4-methylsulfanylphenyl)-8-oxopurin-7-yl]acetate
CID 53088336
9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide
CID 53043709
ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate
CID 53088263
ethyl 2-[6-carbamoyl-2-(2-chlorophenyl)-9-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088106
7-benzyl-2-(2,4-dimethylphenyl)-9-(3,4-dimethylphenyl)-8-oxopurine-6-carboxamide
CID 53088290
9-(3,4-dimethylphenyl)-7-ethyl-2-methyl-8-oxopurine-6-carboxamide
CID 53088314
7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide
CID 53088282
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-(3-methoxyphenyl)-8-oxopurine-6-carboxamide
CID 53088289
9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16815187

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate (CID 53088334) is ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate is CCOC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c2nc(-c3ccccc3OCC)nc(C(N)=O)c21.
What is the InChIKey of ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate?
The InChIKey is AVARYZMIMWAMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-5-35-19-10-8-7-9-18(19)24-28-21(23(27)33)22-25(29-24)31(17-12-11-15(3)16(4)13-17)26(34)30(22)14-20(32)36-6-2/h7-13H,5-6,14H2,1-4H3,(H2,27,33).
What are the key properties of ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate?
ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate has a molecular weight of 489.53 g/mol, XLogP of 2.93, 8 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-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate is sourced from PubChem (CID 53088334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).