9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide

C19H11F4N5O3 — CID 24936724

IUPAC9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C19H11F4N5O3/c20-12-10(19(21,22)23)5-2-6-11(12)28-17-14(26-18(28)31)13(15(24)30)25-16(27-17)8-3-1-4-9(29)7-8/h1-7,29H,(H2,24,30)(H,26,31)
InChIKeyHUURMLQRTJGCAR-UHFFFAOYSA-N
MW433.32 g/mol
LogP2.74
Rot. Bonds3

About 9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide

9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 24936724) has the molecular formula C19H11F4N5O3 and a molecular weight of 433.32 g/mol. Its IUPAC name is 9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID24936724
Molecular FormulaC19H11F4N5O3
Molecular Weight433.32 g/mol
Exact Mass433.08
IUPAC Name9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C19H11F4N5O3/c20-12-10(19(21,22)23)5-2-6-11(12)28-17-14(26-18(28)31)13(15(24)30)25-16(27-17)8-3-1-4-9(29)7-8/h1-7,29H,(H2,24,30)(H,26,31)
InChIKeyHUURMLQRTJGCAR-UHFFFAOYSA-N
XLogP2.74
TPSA126.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 24936724) is 9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide is NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is HUURMLQRTJGCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N5O3/c20-12-10(19(21,22)23)5-2-6-11(12)28-17-14(26-18(28)31)13(15(24)30)25-16(27-17)8-3-1-4-9(29)7-8/h1-7,29H,(H2,24,30)(H,26,31).
What are the key properties of 9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 433.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 24936724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).