9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide

C22H20FN5O3 — CID 53088244

IUPAC9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide
SMILESCC(C)Oc1ccccc1-c1nc(C(N)=O)c2c(n1)n(-c1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C22H20FN5O3/c1-12(2)31-16-7-5-4-6-15(16)20-25-17(19(24)29)18-21(26-20)28(22(30)27(18)3)14-10-8-13(23)9-11-14/h4-12H,1-3H3,(H2,24,29)
InChIKeyQUESEHYPAQJTBU-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.81
Rot. Bonds5

About 9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide

9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide (PubChem CID 53088244) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide.

Molecular Properties

Compound Name9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide
PubChem CID53088244
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide
SMILESCC(C)Oc1ccccc1-c1nc(C(N)=O)c2c(n1)n(-c1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C22H20FN5O3/c1-12(2)31-16-7-5-4-6-15(16)20-25-17(19(24)29)18-21(26-20)28(22(30)27(18)3)14-10-8-13(23)9-11-14/h4-12H,1-3H3,(H2,24,29)
InChIKeyQUESEHYPAQJTBU-UHFFFAOYSA-N
XLogP2.81
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088232
ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088278
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide
CID 53088211
7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53008334
9-(3,4-dimethylphenyl)-7-ethyl-2-(2-methoxyphenyl)-8-oxopurine-6-carboxamide
CID 53088313
ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate
CID 53088263
9-(3,4-dimethylphenyl)-7-methyl-2-(4-methylphenyl)-8-oxopurine-6-carboxamide
CID 53008362
9-(1,3-benzodioxol-5-yl)-2-(2-ethoxyphenyl)-7-ethyl-8-oxopurine-6-carboxamide
CID 53043709
9-(3-methoxyphenyl)-7-methyl-8-oxo-2-propan-2-ylpurine-6-carboxamide
CID 20854887
2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088202
7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088146

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide?
The IUPAC name of 9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide (CID 53088244) is 9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide.
What is the SMILES notation for 9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide?
The canonical SMILES for 9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide is CC(C)Oc1ccccc1-c1nc(C(N)=O)c2c(n1)n(-c1ccc(F)cc1)c(=O)n2C.
What is the InChIKey of 9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide?
The InChIKey is QUESEHYPAQJTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-12(2)31-16-7-5-4-6-15(16)20-25-17(19(24)29)18-21(26-20)28(22(30)27(18)3)14-10-8-13(23)9-11-14/h4-12H,1-3H3,(H2,24,29).
What are the key properties of 9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide?
9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide has a molecular weight of 421.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide is sourced from PubChem (CID 53088244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).