3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione

C26H31N5O5 — CID 3994428

IUPAC3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione
SMILESCOCCn1c(C)cc(C(=O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)c1C
InChIInChI=1S/C26H31N5O5/c1-18-14-21(19(2)29(18)11-13-36-4)22(32)16-31-25(33)23-24(27-17-28(23)10-12-35-3)30(26(31)34)15-20-8-6-5-7-9-20/h5-9,14,17H,10-13,15-16H2,1-4H3
InChIKeyKIDYLLSFYYANAL-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.00
Rot. Bonds11

About 3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione

3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione (PubChem CID 3994428) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione
PubChem CID3994428
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione
SMILESCOCCn1c(C)cc(C(=O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)c1C
InChIInChI=1S/C26H31N5O5/c1-18-14-21(19(2)29(18)11-13-36-4)22(32)16-31-25(33)23-24(27-17-28(23)10-12-35-3)30(26(31)34)15-20-8-6-5-7-9-20/h5-9,14,17H,10-13,15-16H2,1-4H3
InChIKeyKIDYLLSFYYANAL-UHFFFAOYSA-N
XLogP2.00
TPSA102.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
CID 3384406
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 38036264
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide
CID 55592969
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4040421
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 26643088
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2-fluorophenyl)acetamide
CID 3933075
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 24512792
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 24514647
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 3365441
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide
CID 55510124
(2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
CID 3451694

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione (CID 3994428) is 3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione is COCCn1c(C)cc(C(=O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)c1C.
What is the InChIKey of 3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione?
The InChIKey is KIDYLLSFYYANAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-18-14-21(19(2)29(18)11-13-36-4)22(32)16-31-25(33)23-24(27-17-28(23)10-12-35-3)30(26(31)34)15-20-8-6-5-7-9-20/h5-9,14,17H,10-13,15-16H2,1-4H3.
What are the key properties of 3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione?
3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione has a molecular weight of 493.56 g/mol, XLogP of 2.00, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 3994428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).