8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

C22H19FN4O5 — CID 989645

IUPAC8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C
InChIInChI=1S/C22H19FN4O5/c1-25-18-19(24-21(25)30-11-13-7-8-16-17(9-13)32-12-31-16)26(2)22(29)27(20(18)28)10-14-5-3-4-6-15(14)23/h3-9H,10-12H2,1-2H3
InChIKeyJPGSCBYTWDKARV-UHFFFAOYSA-N
MW438.42 g/mol
LogP1.93
Rot. Bonds5

About 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione

8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 989645) has the molecular formula C22H19FN4O5 and a molecular weight of 438.42 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID989645
Molecular FormulaC22H19FN4O5
Molecular Weight438.42 g/mol
Exact Mass438.13
IUPAC Name8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C
InChIInChI=1S/C22H19FN4O5/c1-25-18-19(24-21(25)30-11-13-7-8-16-17(9-13)32-12-31-16)26(2)22(29)27(20(18)28)10-14-5-3-4-6-15(14)23/h3-9H,10-12H2,1-2H3
InChIKeyJPGSCBYTWDKARV-UHFFFAOYSA-N
XLogP1.93
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

8-(3,5-dimethylpyrazol-1-yl)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 16854902
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 657745
7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614579
7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione
CID 1272641
2-[(2-fluorophenyl)methyl]-6-(furan-2-ylmethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892259
6-(3-chlorophenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4896400
1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626755
1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 141307151
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4559423
2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-[[(2S)-oxolan-2-yl]methyl]purino[7,8-a]imidazole-1,3-dione
CID 40603180
2-[(2-fluorophenyl)methyl]-4,7,8-trimethyl-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
CID 3163069

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 989645) is 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(OCc2ccc3c(c2)OCO3)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is JPGSCBYTWDKARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O5/c1-25-18-19(24-21(25)30-11-13-7-8-16-17(9-13)32-12-31-16)26(2)22(29)27(20(18)28)10-14-5-3-4-6-15(14)23/h3-9H,10-12H2,1-2H3.
What are the key properties of 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 438.42 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-ylmethoxy)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 989645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).