1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione

C25H27FN4O2 — CID 46062109

IUPAC1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCC(C)Cn1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1ccc(C(C)C)cc1
InChIInChI=1S/C25H27FN4O2/c1-16(2)13-28-15-27-23-22(28)24(31)29(14-19-7-5-6-8-21(19)26)25(32)30(23)20-11-9-18(10-12-20)17(3)4/h5-12,15-17H,13-14H2,1-4H3
InChIKeyCFBZEOYODNDCBF-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.32
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione

1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione (PubChem CID 46062109) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
PubChem CID46062109
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCC(C)Cn1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1ccc(C(C)C)cc1
InChIInChI=1S/C25H27FN4O2/c1-16(2)13-28-15-27-23-22(28)24(31)29(14-19-7-5-6-8-21(19)26)25(32)30(23)20-11-9-18(10-12-20)17(3)4/h5-12,15-17H,13-14H2,1-4H3
InChIKeyCFBZEOYODNDCBF-UHFFFAOYSA-N
XLogP4.32
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione (CID 46062109) is 1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione is CC(C)Cn1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The InChIKey is CFBZEOYODNDCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-16(2)13-28-15-27-23-22(28)24(31)29(14-19-7-5-6-8-21(19)26)25(32)30(23)20-11-9-18(10-12-20)17(3)4/h5-12,15-17H,13-14H2,1-4H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione?
1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione has a molecular weight of 434.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione is sourced from PubChem (CID 46062109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).