7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione

C23H20ClF3N4O5S — CID 90440860

IUPAC7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(S(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N4O5S/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)37(35)17-5-2-4-16(12-17)36-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3
InChIKeyNELMTJFQGNCVQG-UHFFFAOYSA-N
MW556.95 g/mol
LogP3.05
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione (PubChem CID 90440860) has the molecular formula C23H20ClF3N4O5S and a molecular weight of 556.95 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione
PubChem CID90440860
Molecular FormulaC23H20ClF3N4O5S
Molecular Weight556.95 g/mol
Exact Mass556.08
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(S(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N4O5S/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)37(35)17-5-2-4-16(12-17)36-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3
InChIKeyNELMTJFQGNCVQG-UHFFFAOYSA-N
XLogP3.05
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.95
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione with MolForge

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Related Compounds

HC-070
CID 85473309
7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
7-[(4-chlorophenyl)methyl]-8-(4-fluorophenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15992507
7-[(4-Chlorophenyl)methyl]-1,3-dimethyl-8-phenoxypurine-2,6-dione
CID 989641
7-[(4-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-1,3,7-trihydropur ine-2,6-dione
CID 3289937
7-(4-Chlorobenzyl)-8-(3-chlorophenoxy)-1-(3-hydroxy-propyl)-3,7-dihydro-1h-purine-2,6-dione
CID 135269341
7-[(4-Chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 1266042
1-[(4-Chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione
CID 25060304
1-[(4-Chlorophenyl)methyl]-8-ethyl-7-methyl-3-[3-[4-(trifluoromethyl)phenoxy]propyl]purine-2,6-dione
CID 57550151
7-[(4-Chlorophenyl)methyl]-3-ethyl-8-(3-fluorophenoxy)-1-(3-hydroxypropyl)purine-2,6-dione
CID 78210295
7-(4-chlorobenzyl)-1-ethyl-3-methyl-8-(3-(trifluoromethyl)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 85473050
1-Benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 85473052

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione (CID 90440860) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(S(=O)c1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione?
The InChIKey is NELMTJFQGNCVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O5S/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)37(35)17-5-2-4-16(12-17)36-23(25,26)27/h2,4-9,12,32H,3,10-11,13H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione has a molecular weight of 556.95 g/mol, XLogP of 3.05, 8 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-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenyl]sulfinylpurine-2,6-dione is sourced from PubChem (CID 90440860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).