7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione

C29H22ClF3N4O5 — CID 90402595

IUPAC7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(nc(C(=O)c4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)cc1
InChIInChI=1S/C29H22ClF3N4O5/c1-35-25-23(27(39)37(28(35)40)16-18-8-12-21(41-2)13-9-18)36(15-17-6-10-20(30)11-7-17)26(34-25)24(38)19-4-3-5-22(14-19)42-29(31,32)33/h3-14H,15-16H2,1-2H3
InChIKeyMQVCKODGCCHRKF-UHFFFAOYSA-N
MW598.97 g/mol
LogP4.78
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione (PubChem CID 90402595) has the molecular formula C29H22ClF3N4O5 and a molecular weight of 598.97 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
PubChem CID90402595
Molecular FormulaC29H22ClF3N4O5
Molecular Weight598.97 g/mol
Exact Mass598.12
IUPAC Name7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(nc(C(=O)c4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)cc1
InChIInChI=1S/C29H22ClF3N4O5/c1-35-25-23(27(39)37(28(35)40)16-18-8-12-21(41-2)13-9-18)36(15-17-6-10-20(30)11-7-17)26(34-25)24(38)19-4-3-5-22(14-19)42-29(31,32)33/h3-14H,15-16H2,1-2H3
InChIKeyMQVCKODGCCHRKF-UHFFFAOYSA-N
XLogP4.78
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.97
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione (CID 90402595) is 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione is COc1ccc(Cn2c(=O)c3c(nc(C(=O)c4cccc(OC(F)(F)F)c4)n3Cc3ccc(Cl)cc3)n(C)c2=O)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The InChIKey is MQVCKODGCCHRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N4O5/c1-35-25-23(27(39)37(28(35)40)16-18-8-12-21(41-2)13-9-18)36(15-17-6-10-20(30)11-7-17)26(34-25)24(38)19-4-3-5-22(14-19)42-29(31,32)33/h3-14H,15-16H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione has a molecular weight of 598.97 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione is sourced from PubChem (CID 90402595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).