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

C29H27ClN4O2 — CID 46061553

IUPAC7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCC(C)c1ccc(-n2c(=O)n(CCc3ccccc3)c(=O)c3c2ncn3Cc2ccccc2Cl)cc1
InChIInChI=1S/C29H27ClN4O2/c1-20(2)22-12-14-24(15-13-22)34-27-26(32(19-31-27)18-23-10-6-7-11-25(23)30)28(35)33(29(34)36)17-16-21-8-4-3-5-9-21/h3-15,19-20H,16-18H2,1-2H3
InChIKeyKVYCLAPTHDYEOZ-UHFFFAOYSA-N
MW499.01 g/mol
LogP5.42
Rot. Bonds7

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

7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione (PubChem CID 46061553) has the molecular formula C29H27ClN4O2 and a molecular weight of 499.01 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
PubChem CID46061553
Molecular FormulaC29H27ClN4O2
Molecular Weight499.01 g/mol
Exact Mass498.18
IUPAC Name7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
SMILESCC(C)c1ccc(-n2c(=O)n(CCc3ccccc3)c(=O)c3c2ncn3Cc2ccccc2Cl)cc1
InChIInChI=1S/C29H27ClN4O2/c1-20(2)22-12-14-24(15-13-22)34-27-26(32(19-31-27)18-23-10-6-7-11-25(23)30)28(35)33(29(34)36)17-16-21-8-4-3-5-9-21/h3-15,19-20H,16-18H2,1-2H3
InChIKeyKVYCLAPTHDYEOZ-UHFFFAOYSA-N
XLogP5.42
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2,6-dioxo-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzonitrile
CID 46061886
2-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]benzonitrile
CID 46062062
1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46047611
7-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-(2-phenylethyl)purine-2,6-dione
CID 46062241
1-benzyl-3-(4-chlorophenyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46061492
3-(4-chlorophenyl)-1-(3-methylbutyl)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 46047294
7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047594
3-(3-chlorophenyl)-7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)purine-2,6-dione
CID 46061674
1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46062109
7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060706
methyl 5-[[3-(4-chlorophenyl)-2,6-dioxo-1-(2-phenylethyl)purin-7-yl]methyl]furan-2-carboxylate
CID 46062061
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione (CID 46061553) is 7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione is CC(C)c1ccc(-n2c(=O)n(CCc3ccccc3)c(=O)c3c2ncn3Cc2ccccc2Cl)cc1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione?
The InChIKey is KVYCLAPTHDYEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2/c1-20(2)22-12-14-24(15-13-22)34-27-26(32(19-31-27)18-23-10-6-7-11-25(23)30)28(35)33(29(34)36)17-16-21-8-4-3-5-9-21/h3-15,19-20H,16-18H2,1-2H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione has a molecular weight of 499.01 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione is sourced from PubChem (CID 46061553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).