8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione

C21H18F2N4O3 — CID 46227952

IUPAC8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C21H18F2N4O3/c1-3-9-26-20(28)18-19(27(21(26)29)12-13-6-5-10-30-13)24-17(25(18)2)11-14-15(22)7-4-8-16(14)23/h3-8,10H,1,9,11-12H2,2H3
InChIKeyLIMBCJHHZJITSJ-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.59
Rot. Bonds6

About 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione

8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione (PubChem CID 46227952) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione
PubChem CID46227952
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C21H18F2N4O3/c1-3-9-26-20(28)18-19(27(21(26)29)12-13-6-5-10-30-13)24-17(25(18)2)11-14-15(22)7-4-8-16(14)23/h3-8,10H,1,9,11-12H2,2H3
InChIKeyLIMBCJHHZJITSJ-UHFFFAOYSA-N
XLogP2.59
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione (CID 46227952) is 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccco2)c1=O.
What is the InChIKey of 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione?
The InChIKey is LIMBCJHHZJITSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-3-9-26-20(28)18-19(27(21(26)29)12-13-6-5-10-30-13)24-17(25(18)2)11-14-15(22)7-4-8-16(14)23/h3-8,10H,1,9,11-12H2,2H3.
What are the key properties of 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione?
8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione has a molecular weight of 412.40 g/mol, XLogP of 2.59, 6 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]-3-(furan-2-ylmethyl)-7-methyl-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 46227952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).