7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione

C23H23FN4O5 — CID 90402781

IUPAC7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H23FN4O5/c1-26-20-19(21(30)27(23(26)31)11-4-12-29)28(14-15-7-9-16(24)10-8-15)22(25-20)33-18-6-3-5-17(13-18)32-2/h3,5-10,13,29H,4,11-12,14H2,1-2H3
InChIKeyFJHUZMMXQGLKCZ-UHFFFAOYSA-N
MW454.46 g/mol
LogP2.27
Rot. Bonds8

About 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione

7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione (PubChem CID 90402781) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione
PubChem CID90402781
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C23H23FN4O5/c1-26-20-19(21(30)27(23(26)31)11-4-12-29)28(14-15-7-9-16(24)10-8-15)22(25-20)33-18-6-3-5-17(13-18)32-2/h3,5-10,13,29H,4,11-12,14H2,1-2H3
InChIKeyFJHUZMMXQGLKCZ-UHFFFAOYSA-N
XLogP2.27
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione (CID 90402781) is 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione is COc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(F)cc2)c1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione?
The InChIKey is FJHUZMMXQGLKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-26-20-19(21(30)27(23(26)31)11-4-12-29)28(14-15-7-9-16(24)10-8-15)22(25-20)33-18-6-3-5-17(13-18)32-2/h3,5-10,13,29H,4,11-12,14H2,1-2H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione?
7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione has a molecular weight of 454.46 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenoxy)-3-methylpurine-2,6-dione is sourced from PubChem (CID 90402781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).