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

C29H28ClF3N4O6 — CID 90402821

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C29H28ClF3N4O6/c1-35-25-23(27(39)36(28(35)40)13-5-15-42-22-8-2-3-14-41-22)37(17-18-9-11-20(30)12-10-18)26(34-25)24(38)19-6-4-7-21(16-19)43-29(31,32)33/h4,6-7,9-12,16,22H,2-3,5,8,13-15,17H2,1H3
InChIKeyAUXBWOZHOQKZKL-UHFFFAOYSA-N
MW621.01 g/mol
LogP4.66
Rot. Bonds10

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

7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione (PubChem CID 90402821) has the molecular formula C29H28ClF3N4O6 and a molecular weight of 621.01 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
PubChem CID90402821
Molecular FormulaC29H28ClF3N4O6
Molecular Weight621.01 g/mol
Exact Mass620.16
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C29H28ClF3N4O6/c1-35-25-23(27(39)36(28(35)40)13-5-15-42-22-8-2-3-14-41-22)37(17-18-9-11-20(30)12-10-18)26(34-25)24(38)19-6-4-7-21(16-19)43-29(31,32)33/h4,6-7,9-12,16,22H,2-3,5,8,13-15,17H2,1H3
InChIKeyAUXBWOZHOQKZKL-UHFFFAOYSA-N
XLogP4.66
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.01
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-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]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione (CID 90402821) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(C(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
The InChIKey is AUXBWOZHOQKZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O6/c1-35-25-23(27(39)36(28(35)40)13-5-15-42-22-8-2-3-14-41-22)37(17-18-9-11-20(30)12-10-18)26(34-25)24(38)19-6-4-7-21(16-19)43-29(31,32)33/h4,6-7,9-12,16,22H,2-3,5,8,13-15,17H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione has a molecular weight of 621.01 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)benzoyl]purine-2,6-dione is sourced from PubChem (CID 90402821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).