2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide

C22H20FN5O4 — CID 53088232

IUPAC2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(F)cc2)c(=O)n3C)cc1OC
InChIInChI=1S/C22H20FN5O4/c1-4-32-15-10-5-12(11-16(15)31-3)20-25-17(19(24)29)18-21(26-20)28(22(30)27(18)2)14-8-6-13(23)7-9-14/h5-11H,4H2,1-3H3,(H2,24,29)
InChIKeyULVQYHZSKWVEIG-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.43
Rot. Bonds6

About 2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide

2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide (PubChem CID 53088232) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
PubChem CID53088232
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(F)cc2)c(=O)n3C)cc1OC
InChIInChI=1S/C22H20FN5O4/c1-4-32-15-10-5-12(11-16(15)31-3)20-25-17(19(24)29)18-21(26-20)28(22(30)27(18)2)14-8-6-13(23)7-9-14/h5-11H,4H2,1-3H3,(H2,24,29)
InChIKeyULVQYHZSKWVEIG-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide?
The IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide (CID 53088232) is 2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide.
What is the SMILES notation for 2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide?
The canonical SMILES for 2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide is CCOc1ccc(-c2nc(C(N)=O)c3c(n2)n(-c2ccc(F)cc2)c(=O)n3C)cc1OC.
What is the InChIKey of 2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide?
The InChIKey is ULVQYHZSKWVEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-4-32-15-10-5-12(11-16(15)31-3)20-25-17(19(24)29)18-21(26-20)28(22(30)27(18)2)14-8-6-13(23)7-9-14/h5-11H,4H2,1-3H3,(H2,24,29).
What are the key properties of 2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide?
2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide has a molecular weight of 437.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide is sourced from PubChem (CID 53088232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).