9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide

C21H16F3N5O4 — CID 41006064

IUPAC9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
SMILESCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(C(F)(F)F)c4)nc32)cc1OC
InChIInChI=1S/C21H16F3N5O4/c1-32-13-7-6-12(9-14(13)33-2)29-19-16(27-20(29)31)15(17(25)30)26-18(28-19)10-4-3-5-11(8-10)21(22,23)24/h3-9H,1-2H3,(H2,25,30)(H,27,31)
InChIKeyXEGAIYIDIJQEES-UHFFFAOYSA-N
MW459.38 g/mol
LogP2.91
Rot. Bonds5

About 9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide

9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide (PubChem CID 41006064) has the molecular formula C21H16F3N5O4 and a molecular weight of 459.38 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
PubChem CID41006064
Molecular FormulaC21H16F3N5O4
Molecular Weight459.38 g/mol
Exact Mass459.12
IUPAC Name9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
SMILESCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(C(F)(F)F)c4)nc32)cc1OC
InChIInChI=1S/C21H16F3N5O4/c1-32-13-7-6-12(9-14(13)33-2)29-19-16(27-20(29)31)15(17(25)30)26-18(28-19)10-4-3-5-11(8-10)21(22,23)24/h3-9H,1-2H3,(H2,25,30)(H,27,31)
InChIKeyXEGAIYIDIJQEES-UHFFFAOYSA-N
XLogP2.91
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide (CID 41006064) is 9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide is COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(C(F)(F)F)c4)nc32)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide?
The InChIKey is XEGAIYIDIJQEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O4/c1-32-13-7-6-12(9-14(13)33-2)29-19-16(27-20(29)31)15(17(25)30)26-18(28-19)10-4-3-5-11(8-10)21(22,23)24/h3-9H,1-2H3,(H2,25,30)(H,27,31).
What are the key properties of 9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide?
9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide has a molecular weight of 459.38 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 41006064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).