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

C28H29ClF3N5O5 — CID 90403046

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Nc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C28H29ClF3N5O5/c1-35-24-23(25(38)36(27(35)39)13-5-15-41-22-8-2-3-14-40-22)37(17-18-9-11-19(29)12-10-18)26(34-24)33-20-6-4-7-21(16-20)42-28(30,31)32/h4,6-7,9-12,16,22H,2-3,5,8,13-15,17H2,1H3,(H,33,34)
InChIKeyJWXKPXDIDLYYQE-UHFFFAOYSA-N
MW608.02 g/mol
LogP5.17
Rot. Bonds10

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

7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione (PubChem CID 90403046) has the molecular formula C28H29ClF3N5O5 and a molecular weight of 608.02 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione
PubChem CID90403046
Molecular FormulaC28H29ClF3N5O5
Molecular Weight608.02 g/mol
Exact Mass607.18
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Nc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C28H29ClF3N5O5/c1-35-24-23(25(38)36(27(35)39)13-5-15-41-22-8-2-3-14-40-22)37(17-18-9-11-19(29)12-10-18)26(34-24)33-20-6-4-7-21(16-20)42-28(30,31)32/h4,6-7,9-12,16,22H,2-3,5,8,13-15,17H2,1H3,(H,33,34)
InChIKeyJWXKPXDIDLYYQE-UHFFFAOYSA-N
XLogP5.17
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.02
LogP ≤ 55.17
H-Bond Donors ≤ 51
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)anilino]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)anilino]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione (CID 90403046) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)anilino]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)anilino]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c1nc(Nc1cccc(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)anilino]purine-2,6-dione?
The InChIKey is JWXKPXDIDLYYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O5/c1-35-24-23(25(38)36(27(35)39)13-5-15-41-22-8-2-3-14-40-22)37(17-18-9-11-19(29)12-10-18)26(34-24)33-20-6-4-7-21(16-20)42-28(30,31)32/h4,6-7,9-12,16,22H,2-3,5,8,13-15,17H2,1H3,(H,33,34).
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione has a molecular weight of 608.02 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 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)anilino]purine-2,6-dione is sourced from PubChem (CID 90403046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).