3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione

C24H25FN4O3 — CID 42853009

IUPAC3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
SMILESCOc1cccc(Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2cccc(F)c2)c1
InChIInChI=1S/C24H25FN4O3/c1-16(2)10-11-28-23(30)21-22(29(24(28)31)19-8-5-7-18(25)13-19)26-15-27(21)14-17-6-4-9-20(12-17)32-3/h4-9,12-13,15-16H,10-11,14H2,1-3H3
InChIKeyBWCYPVUWANXSHQ-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.59
Rot. Bonds7

About 3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione

3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione (PubChem CID 42853009) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
PubChem CID42853009
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
SMILESCOc1cccc(Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2cccc(F)c2)c1
InChIInChI=1S/C24H25FN4O3/c1-16(2)10-11-28-23(30)21-22(29(24(28)31)19-8-5-7-18(25)13-19)26-15-27(21)14-17-6-4-9-20(12-17)32-3/h4-9,12-13,15-16H,10-11,14H2,1-3H3
InChIKeyBWCYPVUWANXSHQ-UHFFFAOYSA-N
XLogP3.59
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione with MolForge

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Related Compounds

7-[(3-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)purine-2,6-dione
CID 46047055
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 46061582
3-(4-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 46047235
3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047704
3-(3-chlorophenyl)-1-(3-methylbutyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047446
7-[(3,4-difluorophenyl)methyl]-1-(3-methylbutyl)-3-phenylpurine-2,6-dione
CID 46047390
7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 46047394
1-(3-methylbutyl)-3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047505
7-[(3,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)purine-2,6-dione
CID 46062180
3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047584

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione (CID 42853009) is 3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione is COc1cccc(Cn2cnc3c2c(=O)n(CCC(C)C)c(=O)n3-c2cccc(F)c2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione?
The InChIKey is BWCYPVUWANXSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-16(2)10-11-28-23(30)21-22(29(24(28)31)19-8-5-7-18(25)13-19)26-15-27(21)14-17-6-4-9-20(12-17)32-3/h4-9,12-13,15-16H,10-11,14H2,1-3H3.
What are the key properties of 3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione?
3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione has a molecular weight of 436.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 42853009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).