1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione

C25H24ClF3N4O5S — CID 90441042

IUPAC1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(S(=O)(=O)Cc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C25H24ClF3N4O5S/c1-3-4-12-32-22(34)20-21(31(2)24(32)35)30-23(33(20)14-16-8-10-18(26)11-9-16)39(36,37)15-17-6-5-7-19(13-17)38-25(27,28)29/h5-11,13H,3-4,12,14-15H2,1-2H3
InChIKeyVSJVPWGDUBGHJS-UHFFFAOYSA-N
MW585.00 g/mol
LogP4.27
Rot. Bonds9

About 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione

1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione (PubChem CID 90441042) has the molecular formula C25H24ClF3N4O5S and a molecular weight of 585.00 g/mol. Its IUPAC name is 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione.

Molecular Properties

Compound Name1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione
PubChem CID90441042
Molecular FormulaC25H24ClF3N4O5S
Molecular Weight585.00 g/mol
Exact Mass584.11
IUPAC Name1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(S(=O)(=O)Cc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C25H24ClF3N4O5S/c1-3-4-12-32-22(34)20-21(31(2)24(32)35)30-23(33(20)14-16-8-10-18(26)11-9-16)39(36,37)15-17-6-5-7-19(13-17)38-25(27,28)29/h5-11,13H,3-4,12,14-15H2,1-2H3
InChIKeyVSJVPWGDUBGHJS-UHFFFAOYSA-N
XLogP4.27
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.00
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione?
The IUPAC name of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione (CID 90441042) is 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione.
What is the SMILES notation for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione?
The canonical SMILES for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione is CCCCn1c(=O)c2c(nc(S(=O)(=O)Cc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione?
The InChIKey is VSJVPWGDUBGHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O5S/c1-3-4-12-32-22(34)20-21(31(2)24(32)35)30-23(33(20)14-16-8-10-18(26)11-9-16)39(36,37)15-17-6-5-7-19(13-17)38-25(27,28)29/h5-11,13H,3-4,12,14-15H2,1-2H3.
What are the key properties of 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione?
1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione has a molecular weight of 585.00 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione is sourced from PubChem (CID 90441042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).