7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione

C23H19Cl2FN4O3 — CID 92990808

IUPAC7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C23H19Cl2FN4O3/c24-18-8-3-14(10-19(18)25)11-28-13-27-21-20(28)22(31)29(12-17-2-1-9-33-17)23(32)30(21)16-6-4-15(26)5-7-16/h3-8,10,13,17H,1-2,9,11-12H2/t17-/m0/s1
InChIKeyZZTOIEVHXTWYCI-KRWDZBQOSA-N
MW489.33 g/mol
LogP4.02
Rot. Bonds5

About 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione (PubChem CID 92990808) has the molecular formula C23H19Cl2FN4O3 and a molecular weight of 489.33 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
PubChem CID92990808
Molecular FormulaC23H19Cl2FN4O3
Molecular Weight489.33 g/mol
Exact Mass488.08
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
SMILESO=c1c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c(=O)n1C[C@@H]1CCCO1
InChIInChI=1S/C23H19Cl2FN4O3/c24-18-8-3-14(10-19(18)25)11-28-13-27-21-20(28)22(31)29(12-17-2-1-9-33-17)23(32)30(21)16-6-4-15(26)5-7-16/h3-8,10,13,17H,1-2,9,11-12H2/t17-/m0/s1
InChIKeyZZTOIEVHXTWYCI-KRWDZBQOSA-N
XLogP4.02
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

3-(4-chlorophenyl)-7-[(3,4-dichlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990814
3-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46061811
3-(4-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061091
3-(2,6-dimethylphenyl)-7-[(4-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060691
7-[(4-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862766
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione
CID 46062241
7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862989
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-propan-2-ylpurine-2,6-dione
CID 83280401
7-[(3-chlorophenyl)methyl]-3-(2,6-dimethylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990310
3-(4-fluorophenyl)-7-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061463
3-(2,4-difluorophenyl)-7-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46060680
3-(2-methylphenyl)-1-(oxolan-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060808

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione (CID 92990808) is 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione is O=c1c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c(=O)n1C[C@@H]1CCCO1.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
The InChIKey is ZZTOIEVHXTWYCI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19Cl2FN4O3/c24-18-8-3-14(10-19(18)25)11-28-13-27-21-20(28)22(31)29(12-17-2-1-9-33-17)23(32)30(21)16-6-4-15(26)5-7-16/h3-8,10,13,17H,1-2,9,11-12H2/t17-/m0/s1.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione has a molecular weight of 489.33 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 92990808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).