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

C29H27FN4O2 — CID 92990592

IUPAC1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCC(C)c1ccc(-n2c(=O)n(Cc3ccccc3F)c(=O)c3c2ncn3[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C29H27FN4O2/c1-19(2)21-13-15-24(16-14-21)34-27-26(33(18-31-27)20(3)22-9-5-4-6-10-22)28(35)32(29(34)36)17-23-11-7-8-12-25(23)30/h4-16,18-20H,17H2,1-3H3/t20-/m0/s1
InChIKeyKBYJNJDLDCLTSK-FQEVSTJZSA-N
MW482.56 g/mol
LogP5.27
Rot. Bonds6

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

1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione (PubChem CID 92990592) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
PubChem CID92990592
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC Name1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCC(C)c1ccc(-n2c(=O)n(Cc3ccccc3F)c(=O)c3c2ncn3[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C29H27FN4O2/c1-19(2)21-13-15-24(16-14-21)34-27-26(33(18-31-27)20(3)22-9-5-4-6-10-22)28(35)32(29(34)36)17-23-11-7-8-12-25(23)30/h4-16,18-20H,17H2,1-3H3/t20-/m0/s1
InChIKeyKBYJNJDLDCLTSK-FQEVSTJZSA-N
XLogP5.27
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione with MolForge

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Related Compounds

ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 46061187
1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46062109
1-benzyl-3-(4-fluorophenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
CID 92990690
1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46047611
methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate
CID 42863063
7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047594
7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060706
3-(4-chlorophenyl)-7-(1-phenylethyl)-1-prop-2-enylpurine-2,6-dione
CID 83281085
3-(4-fluorophenyl)-7-[(1R)-1-phenylethyl]-1-(2-phenylethyl)purine-2,6-dione
CID 92990695
methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate
CID 46062108
4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 93159673
7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46061553

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione (CID 92990592) is 1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione is CC(C)c1ccc(-n2c(=O)n(Cc3ccccc3F)c(=O)c3c2ncn3[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The InChIKey is KBYJNJDLDCLTSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27FN4O2/c1-19(2)21-13-15-24(16-14-21)34-27-26(33(18-31-27)20(3)22-9-5-4-6-10-22)28(35)32(29(34)36)17-23-11-7-8-12-25(23)30/h4-16,18-20H,17H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione?
1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione has a molecular weight of 482.56 g/mol, XLogP of 5.27, 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-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione is sourced from PubChem (CID 92990592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).