7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C24H25FN4O4 — CID 158784847

IUPAC7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCC(F)Oc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1
InChIInChI=1S/C24H25FN4O4/c1-16(25)33-19-11-6-10-18(14-19)21-26-22-20(29(21)15-17-8-4-3-5-9-17)23(31)28(12-7-13-30)24(32)27(22)2/h3-6,8-11,14,16,30H,7,12-13,15H2,1-2H3
InChIKeyOBSXRQFQTQSSKD-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.69
Rot. Bonds8

About 7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 158784847) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID158784847
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCC(F)Oc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1
InChIInChI=1S/C24H25FN4O4/c1-16(25)33-19-11-6-10-18(14-19)21-26-22-20(29(21)15-17-8-4-3-5-9-17)23(31)28(12-7-13-30)24(32)27(22)2/h3-6,8-11,14,16,30H,7,12-13,15H2,1-2H3
InChIKeyOBSXRQFQTQSSKD-UHFFFAOYSA-N
XLogP2.69
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-benzyl-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 159564569
8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 162570477
7-benzyl-1-(3-ethenoxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione
CID 144762169
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90403417
7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione
CID 90440884
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90441055
1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135269387
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757
1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 85473180
CID 159979294
CID 159979294
7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione
CID 135269355
8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 158307494

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 158784847) is 7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is CC(F)Oc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.
What is the InChIKey of 7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is OBSXRQFQTQSSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-16(25)33-19-11-6-10-18(14-19)21-26-22-20(29(21)15-17-8-4-3-5-9-17)23(31)28(12-7-13-30)24(32)27(22)2/h3-6,8-11,14,16,30H,7,12-13,15H2,1-2H3.
What are the key properties of 7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 452.49 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[3-(1-fluoroethoxy)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 158784847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).