2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide

C22H23N5O4 — CID 41037792

IUPAC2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)c1ccco1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H23N5O4/c1-3-25-14-23-20-19(25)21(29)27(13-18(28)24-15(2)17-10-7-11-31-17)22(30)26(20)12-16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H,24,28)/t15-/m0/s1
InChIKeyNRQBWOWJUVGFCW-HNNXBMFYSA-N
MW421.46 g/mol
LogP1.90
Rot. Bonds7

About 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide

2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide (PubChem CID 41037792) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
PubChem CID41037792
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)c1ccco1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H23N5O4/c1-3-25-14-23-20-19(25)21(29)27(13-18(28)24-15(2)17-10-7-11-31-17)22(30)26(20)12-16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H,24,28)/t15-/m0/s1
InChIKeyNRQBWOWJUVGFCW-HNNXBMFYSA-N
XLogP1.90
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
CID 41388055
2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 112784056
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide
CID 41388020
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide
CID 41388014
1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea
CID 25478228

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide?
The IUPAC name of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide (CID 41037792) is 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide is CCn1cnc2c1c(=O)n(CC(=O)N[C@@H](C)c1ccco1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide?
The InChIKey is NRQBWOWJUVGFCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-3-25-14-23-20-19(25)21(29)27(13-18(28)24-15(2)17-10-7-11-31-17)22(30)26(20)12-16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H,24,28)/t15-/m0/s1.
What are the key properties of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide?
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide has a molecular weight of 421.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide is sourced from PubChem (CID 41037792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).