9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide

C21H16F3N5O3 — CID 20854886

IUPAC9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide
SMILESCOc1cccc(-n2c(=O)n(C)c3c(C(N)=O)nc(-c4ccc(C(F)(F)F)cc4)nc32)c1
InChIInChI=1S/C21H16F3N5O3/c1-28-16-15(17(25)30)26-18(11-6-8-12(9-7-11)21(22,23)24)27-19(16)29(20(28)31)13-4-3-5-14(10-13)32-2/h3-10H,1-2H3,(H2,25,30)
InChIKeyOVAZUXPSZOLCHQ-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.91
Rot. Bonds4

About 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide

9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide (PubChem CID 20854886) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide.

Molecular Properties

Compound Name9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide
PubChem CID20854886
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide
SMILESCOc1cccc(-n2c(=O)n(C)c3c(C(N)=O)nc(-c4ccc(C(F)(F)F)cc4)nc32)c1
InChIInChI=1S/C21H16F3N5O3/c1-28-16-15(17(25)30)26-18(11-6-8-12(9-7-11)21(22,23)24)27-19(16)29(20(28)31)13-4-3-5-14(10-13)32-2/h3-10H,1-2H3,(H2,25,30)
InChIKeyOVAZUXPSZOLCHQ-UHFFFAOYSA-N
XLogP2.91
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide?
The IUPAC name of 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide (CID 20854886) is 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide.
What is the SMILES notation for 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide?
The canonical SMILES for 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide is COc1cccc(-n2c(=O)n(C)c3c(C(N)=O)nc(-c4ccc(C(F)(F)F)cc4)nc32)c1.
What is the InChIKey of 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide?
The InChIKey is OVAZUXPSZOLCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c1-28-16-15(17(25)30)26-18(11-6-8-12(9-7-11)21(22,23)24)27-19(16)29(20(28)31)13-4-3-5-14(10-13)32-2/h3-10H,1-2H3,(H2,25,30).
What are the key properties of 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide?
9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide has a molecular weight of 443.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxyphenyl)-7-methyl-8-oxo-2-[4-(trifluoromethyl)phenyl]purine-6-carboxamide is sourced from PubChem (CID 20854886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).