2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide

C20H13F4N5O2 — CID 24821926

IUPAC2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cc(F)cc(C(F)(F)F)c4)nc32)cc1
InChIInChI=1S/C20H13F4N5O2/c1-9-2-4-13(5-3-9)29-18-15(27-19(29)31)14(16(25)30)26-17(28-18)10-6-11(20(22,23)24)8-12(21)7-10/h2-8H,1H3,(H2,25,30)(H,27,31)
InChIKeyDQOLWRVPNQRASS-UHFFFAOYSA-N
MW431.35 g/mol
LogP3.34
Rot. Bonds3

About 2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide

2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 24821926) has the molecular formula C20H13F4N5O2 and a molecular weight of 431.35 g/mol. Its IUPAC name is 2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID24821926
Molecular FormulaC20H13F4N5O2
Molecular Weight431.35 g/mol
Exact Mass431.10
IUPAC Name2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cc(F)cc(C(F)(F)F)c4)nc32)cc1
InChIInChI=1S/C20H13F4N5O2/c1-9-2-4-13(5-3-9)29-18-15(27-19(29)31)14(16(25)30)26-17(28-18)10-6-11(20(22,23)24)8-12(21)7-10/h2-8H,1H3,(H2,25,30)(H,27,31)
InChIKeyDQOLWRVPNQRASS-UHFFFAOYSA-N
XLogP3.34
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide (CID 24821926) is 2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide is Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cc(F)cc(C(F)(F)F)c4)nc32)cc1.
What is the InChIKey of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is DQOLWRVPNQRASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O2/c1-9-2-4-13(5-3-9)29-18-15(27-19(29)31)14(16(25)30)26-17(28-18)10-6-11(20(22,23)24)8-12(21)7-10/h2-8H,1H3,(H2,25,30)(H,27,31).
What are the key properties of 2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 431.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(trifluoromethyl)phenyl]-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 24821926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).