2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide

C20H16FN5O4 — CID 5310589

IUPAC2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)c1
InChIInChI=1S/C20H16FN5O4/c1-29-12-7-8-14(30-2)13(9-12)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)11-5-3-10(21)4-6-11/h3-9H,1-2H3,(H2,22,27)(H,24,28)
InChIKeyAGSLYHHRBWXGSE-UHFFFAOYSA-N
MW409.38 g/mol
LogP2.03
Rot. Bonds5

About 2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide

2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 5310589) has the molecular formula C20H16FN5O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID5310589
Molecular FormulaC20H16FN5O4
Molecular Weight409.38 g/mol
Exact Mass409.12
IUPAC Name2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)c1
InChIInChI=1S/C20H16FN5O4/c1-29-12-7-8-14(30-2)13(9-12)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)11-5-3-10(21)4-6-11/h3-9H,1-2H3,(H2,22,27)(H,24,28)
InChIKeyAGSLYHHRBWXGSE-UHFFFAOYSA-N
XLogP2.03
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide (CID 5310589) is 2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide is COc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(F)cc4)c3n2)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is AGSLYHHRBWXGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4/c1-29-12-7-8-14(30-2)13(9-12)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)11-5-3-10(21)4-6-11/h3-9H,1-2H3,(H2,22,27)(H,24,28).
What are the key properties of 2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 409.38 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 5310589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).