7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C23H22N4O3 — CID 40713064

IUPAC7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(C(=O)[C@@H](c2ccc(C)cc2)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H22N4O3/c1-14-5-9-16(10-6-14)18(20(28)17-11-7-15(2)8-12-17)27-13-24-21-19(27)22(29)26(4)23(30)25(21)3/h5-13,18H,1-4H3/t18-/m1/s1
InChIKeyAPEGNRNRLCHOEE-GOSISDBHSA-N
MW402.45 g/mol
LogP2.52
Rot. Bonds4

About 7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 40713064) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID40713064
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(C(=O)[C@@H](c2ccc(C)cc2)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H22N4O3/c1-14-5-9-16(10-6-14)18(20(28)17-11-7-15(2)8-12-17)27-13-24-21-19(27)22(29)26(4)23(30)25(21)3/h5-13,18H,1-4H3/t18-/m1/s1
InChIKeyAPEGNRNRLCHOEE-GOSISDBHSA-N
XLogP2.52
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
CID 40661292
7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
CID 7856299
N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide
CID 40709967
7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 60535854
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
CID 123768598
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 40792378
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4-dimethylphenyl)propanamide
CID 40661315
7-[2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 17429807
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane
CID 145188712

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 40713064) is 7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cc1ccc(C(=O)[C@@H](c2ccc(C)cc2)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is APEGNRNRLCHOEE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14-5-9-16(10-6-14)18(20(28)17-11-7-15(2)8-12-17)27-13-24-21-19(27)22(29)26(4)23(30)25(21)3/h5-13,18H,1-4H3/t18-/m1/s1.
What are the key properties of 7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 402.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 40713064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).