2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide

C20H15BrFN5O2 — CID 53088168

IUPAC2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
SMILESCCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3cccc(Br)c3)nc(C(N)=O)c21
InChIInChI=1S/C20H15BrFN5O2/c1-2-26-16-15(17(23)28)24-18(11-4-3-5-12(21)10-11)25-19(16)27(20(26)29)14-8-6-13(22)7-9-14/h3-10H,2H2,1H3,(H2,23,28)
InChIKeyPNNZNCHUQFVTEC-UHFFFAOYSA-N
MW456.28 g/mol
LogP3.27
Rot. Bonds4

About 2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide

2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide (PubChem CID 53088168) has the molecular formula C20H15BrFN5O2 and a molecular weight of 456.28 g/mol. Its IUPAC name is 2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
PubChem CID53088168
Molecular FormulaC20H15BrFN5O2
Molecular Weight456.28 g/mol
Exact Mass455.04
IUPAC Name2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
SMILESCCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3cccc(Br)c3)nc(C(N)=O)c21
InChIInChI=1S/C20H15BrFN5O2/c1-2-26-16-15(17(23)28)24-18(11-4-3-5-12(21)10-11)25-19(16)27(20(26)29)14-8-6-13(22)7-9-14/h3-10H,2H2,1H3,(H2,23,28)
InChIKeyPNNZNCHUQFVTEC-UHFFFAOYSA-N
XLogP3.27
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The IUPAC name of 2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide (CID 53088168) is 2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide.
What is the SMILES notation for 2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The canonical SMILES for 2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide is CCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3cccc(Br)c3)nc(C(N)=O)c21.
What is the InChIKey of 2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The InChIKey is PNNZNCHUQFVTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN5O2/c1-2-26-16-15(17(23)28)24-18(11-4-3-5-12(21)10-11)25-19(16)27(20(26)29)14-8-6-13(22)7-9-14/h3-10H,2H2,1H3,(H2,23,28).
What are the key properties of 2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide has a molecular weight of 456.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide is sourced from PubChem (CID 53088168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).