methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate

C22H18FN5O4 — CID 53088200

IUPACmethyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate
SMILESCCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccc(C(=O)OC)cc3)nc(C(N)=O)c21
InChIInChI=1S/C22H18FN5O4/c1-3-27-17-16(18(24)29)25-19(12-4-6-13(7-5-12)21(30)32-2)26-20(17)28(22(27)31)15-10-8-14(23)9-11-15/h4-11H,3H2,1-2H3,(H2,24,29)
InChIKeyRJABEODRPLHXCQ-UHFFFAOYSA-N
MW435.42 g/mol
LogP2.29
Rot. Bonds5

About methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate

methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate (PubChem CID 53088200) has the molecular formula C22H18FN5O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate
PubChem CID53088200
Molecular FormulaC22H18FN5O4
Molecular Weight435.42 g/mol
Exact Mass435.13
IUPAC Namemethyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate
SMILESCCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccc(C(=O)OC)cc3)nc(C(N)=O)c21
InChIInChI=1S/C22H18FN5O4/c1-3-27-17-16(18(24)29)25-19(12-4-6-13(7-5-12)21(30)32-2)26-20(17)28(22(27)31)15-10-8-14(23)9-11-15/h4-11H,3H2,1-2H3,(H2,24,29)
InChIKeyRJABEODRPLHXCQ-UHFFFAOYSA-N
XLogP2.29
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate with MolForge

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Related Compounds

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-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088202
ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate
CID 53088263
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
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
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
9-(3,4-dimethylphenyl)-7-ethyl-2-(2-methoxyphenyl)-8-oxopurine-6-carboxamide
CID 53088313
methyl 4-[6-carbamoyl-2-(4-ethoxyphenyl)-8-oxo-7H-purin-9-yl]benzoate
CID 130298934

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate?
The IUPAC name of methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate (CID 53088200) is methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate?
The canonical SMILES for methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate is CCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccc(C(=O)OC)cc3)nc(C(N)=O)c21.
What is the InChIKey of methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate?
The InChIKey is RJABEODRPLHXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4/c1-3-27-17-16(18(24)29)25-19(12-4-6-13(7-5-12)21(30)32-2)26-20(17)28(22(27)31)15-10-8-14(23)9-11-15/h4-11H,3H2,1-2H3,(H2,24,29).
What are the key properties of methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate?
methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate has a molecular weight of 435.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate is sourced from PubChem (CID 53088200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).