2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide

C22H20FN5O4 — CID 53088202

IUPAC2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
SMILESCCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3cc(OC)cc(OC)c3)nc(C(N)=O)c21
InChIInChI=1S/C22H20FN5O4/c1-4-27-18-17(19(24)29)25-20(12-9-15(31-2)11-16(10-12)32-3)26-21(18)28(22(27)30)14-7-5-13(23)6-8-14/h5-11H,4H2,1-3H3,(H2,24,29)
InChIKeyBECCCUDBRWHGFK-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.52
Rot. Bonds6

About 2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide

2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide (PubChem CID 53088202) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
PubChem CID53088202
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
SMILESCCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3cc(OC)cc(OC)c3)nc(C(N)=O)c21
InChIInChI=1S/C22H20FN5O4/c1-4-27-18-17(19(24)29)25-20(12-9-15(31-2)11-16(10-12)32-3)26-21(18)28(22(27)30)14-7-5-13(23)6-8-14/h5-11H,4H2,1-3H3,(H2,24,29)
InChIKeyBECCCUDBRWHGFK-UHFFFAOYSA-N
XLogP2.52
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide with MolForge

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Related Compounds

methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate
CID 53088200
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide
CID 53088211
2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088207
2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088168
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide
CID 53088184
ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate
CID 53088263
9-(3,4-dimethylphenyl)-7-ethyl-2-(2-methoxyphenyl)-8-oxopurine-6-carboxamide
CID 53088313
2-(3,5-dimethoxyphenyl)-9-(3,4-dimethylphenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088320
ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088278
2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088232
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088146

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide (CID 53088202) is 2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide is CCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3cc(OC)cc(OC)c3)nc(C(N)=O)c21.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The InChIKey is BECCCUDBRWHGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-4-27-18-17(19(24)29)25-20(12-9-15(31-2)11-16(10-12)32-3)26-21(18)28(22(27)30)14-7-5-13(23)6-8-14/h5-11H,4H2,1-3H3,(H2,24,29).
What are the key properties of 2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide has a molecular weight of 437.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide is sourced from PubChem (CID 53088202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).