3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide

C25H18FN5O4S — CID 18753817

IUPAC3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(-n2cnc3ncn(-c4cccc(C(N)=O)c4)c3c2=O)c(F)c1
InChIInChI=1S/C25H18FN5O4S/c1-36(34,35)21-8-3-2-7-18(21)15-9-10-20(19(26)12-15)31-14-29-24-22(25(31)33)30(13-28-24)17-6-4-5-16(11-17)23(27)32/h2-14H,1H3,(H2,27,32)
InChIKeyUENBHRHGHJODTI-UHFFFAOYSA-N
MW503.52 g/mol
LogP2.88
Rot. Bonds5

About 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide

3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide (PubChem CID 18753817) has the molecular formula C25H18FN5O4S and a molecular weight of 503.52 g/mol. Its IUPAC name is 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide.

Molecular Properties

Compound Name3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide
PubChem CID18753817
Molecular FormulaC25H18FN5O4S
Molecular Weight503.52 g/mol
Exact Mass503.11
IUPAC Name3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(-n2cnc3ncn(-c4cccc(C(N)=O)c4)c3c2=O)c(F)c1
InChIInChI=1S/C25H18FN5O4S/c1-36(34,35)21-8-3-2-7-18(21)15-9-10-20(19(26)12-15)31-14-29-24-22(25(31)33)30(13-28-24)17-6-4-5-16(11-17)23(27)32/h2-14H,1H3,(H2,27,32)
InChIKeyUENBHRHGHJODTI-UHFFFAOYSA-N
XLogP2.88
TPSA129.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide?
The IUPAC name of 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide (CID 18753817) is 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide.
What is the SMILES notation for 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide?
The canonical SMILES for 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide is CS(=O)(=O)c1ccccc1-c1ccc(-n2cnc3ncn(-c4cccc(C(N)=O)c4)c3c2=O)c(F)c1.
What is the InChIKey of 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide?
The InChIKey is UENBHRHGHJODTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O4S/c1-36(34,35)21-8-3-2-7-18(21)15-9-10-20(19(26)12-15)31-14-29-24-22(25(31)33)30(13-28-24)17-6-4-5-16(11-17)23(27)32/h2-14H,1H3,(H2,27,32).
What are the key properties of 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide?
3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide has a molecular weight of 503.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-6-oxopurin-7-yl]benzamide is sourced from PubChem (CID 18753817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).