8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione

C20H18F2N4O2S — CID 46233379

IUPAC8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2cccs2)c1=O
InChIInChI=1S/C20H18F2N4O2S/c1-3-25-19(27)17-18(26(20(25)28)11-12-6-5-9-29-12)23-16(24(17)2)10-13-14(21)7-4-8-15(13)22/h4-9H,3,10-11H2,1-2H3
InChIKeyDMAYTDCOEDIJLM-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.90
Rot. Bonds5

About 8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione

8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione (PubChem CID 46233379) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 g/mol. Its IUPAC name is 8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione
PubChem CID46233379
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC Name8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2cccs2)c1=O
InChIInChI=1S/C20H18F2N4O2S/c1-3-25-19(27)17-18(26(20(25)28)11-12-6-5-9-29-12)23-16(24(17)2)10-13-14(21)7-4-8-15(13)22/h4-9H,3,10-11H2,1-2H3
InChIKeyDMAYTDCOEDIJLM-UHFFFAOYSA-N
XLogP2.90
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione with MolForge

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Related Compounds

8-[(Benzyl-methyl-amino)-methyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione
CID 651947
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 662859
8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663312
PORCN inhibitor
CID 86763941
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 86764709
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3819554
3-Methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione
CID 647508
8-sec-Butylsulfanyl-3-methyl-7-phenethyl-3,7-dihydro-purine-2,6-dione
CID 652251
3-methyl-8-[(3-methylbutyl)sulfanyl]-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 657915
3-methyl-8-(pentylsulfanyl)-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3117097
7-benzyl-1,3-dimethyl-8-((2-(piperidin-1-yl)ethyl)thio)-1H-purine-2,6(3H,7H)-dione
CID 662562
8-{[benzyl(methyl)amino]methyl}-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663244

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione (CID 46233379) is 8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione is CCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2cccs2)c1=O.
What is the InChIKey of 8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione?
The InChIKey is DMAYTDCOEDIJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c1-3-25-19(27)17-18(26(20(25)28)11-12-6-5-9-29-12)23-16(24(17)2)10-13-14(21)7-4-8-15(13)22/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione?
8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione has a molecular weight of 416.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-difluorophenyl)methyl]-1-ethyl-7-methyl-3-(thiophen-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46233379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).