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

C24H23ClF3N5O4 — CID 123318322

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione
SMILESCOCCCn1c(=O)c2c(nc(Nc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H23ClF3N5O4/c1-31-20-19(21(34)32(23(31)35)11-4-12-36-2)33(14-15-7-9-16(25)10-8-15)22(30-20)29-17-5-3-6-18(13-17)37-24(26,27)28/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,29,30)
InChIKeyDVBKVJGGBBNZDX-UHFFFAOYSA-N
MW537.93 g/mol
LogP4.28
Rot. Bonds9

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

7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione (PubChem CID 123318322) has the molecular formula C24H23ClF3N5O4 and a molecular weight of 537.93 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione
PubChem CID123318322
Molecular FormulaC24H23ClF3N5O4
Molecular Weight537.93 g/mol
Exact Mass537.14
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione
SMILESCOCCCn1c(=O)c2c(nc(Nc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H23ClF3N5O4/c1-31-20-19(21(34)32(23(31)35)11-4-12-36-2)33(14-15-7-9-16(25)10-8-15)22(30-20)29-17-5-3-6-18(13-17)37-24(26,27)28/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,29,30)
InChIKeyDVBKVJGGBBNZDX-UHFFFAOYSA-N
XLogP4.28
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.93
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione with MolForge

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
HC-070
CID 85473309
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 165416318
7-(3-Chloro-4-methoxy-benzyl)-8-cyclohexylamino-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 44336924
9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3936354
8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336847
7-hydroxy-9-(3-methoxyphenyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 3117115
1-Benzyl-3-(3-methoxyphenyl)xanthine
CID 2822888
3-(2,4-Dichloro-phenyl)-8-ethyl-7-(4-methoxy-benzyl)-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 10182058
N-(4-chlorophenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide
CID 10720065
8-Cyclohexylamino-1,3-diethyl-7-(4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 16038477

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione (CID 123318322) is 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione is COCCCn1c(=O)c2c(nc(Nc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione?
The InChIKey is DVBKVJGGBBNZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O4/c1-31-20-19(21(34)32(23(31)35)11-4-12-36-2)33(14-15-7-9-16(25)10-8-15)22(30-20)29-17-5-3-6-18(13-17)37-24(26,27)28/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,29,30).
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione has a molecular weight of 537.93 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(3-methoxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione is sourced from PubChem (CID 123318322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).