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

C23H22FN5O3 — CID 53088211

IUPAC7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide
SMILESCCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccc(OC(C)C)cc3)nc(C(N)=O)c21
InChIInChI=1S/C23H22FN5O3/c1-4-28-19-18(20(25)30)26-21(14-5-11-17(12-6-14)32-13(2)3)27-22(19)29(23(28)31)16-9-7-15(24)8-10-16/h5-13H,4H2,1-3H3,(H2,25,30)
InChIKeyBZKVTTVZNMNXQN-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.29
Rot. Bonds6

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

7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide (PubChem CID 53088211) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide.

Molecular Properties

Compound Name7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide
PubChem CID53088211
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide
SMILESCCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccc(OC(C)C)cc3)nc(C(N)=O)c21
InChIInChI=1S/C23H22FN5O3/c1-4-28-19-18(20(25)30)26-21(14-5-11-17(12-6-14)32-13(2)3)27-22(19)29(23(28)31)16-9-7-15(24)8-10-16/h5-13H,4H2,1-3H3,(H2,25,30)
InChIKeyBZKVTTVZNMNXQN-UHFFFAOYSA-N
XLogP3.29
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088207
methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate
CID 53088200
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
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide
CID 53088184
7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088146
9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide
CID 53088244
2-(4-butoxyphenyl)-9-(4-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 22577547
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

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide?
The IUPAC name of 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide (CID 53088211) is 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide.
What is the SMILES notation for 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide?
The canonical SMILES for 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide is CCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3ccc(OC(C)C)cc3)nc(C(N)=O)c21.
What is the InChIKey of 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide?
The InChIKey is BZKVTTVZNMNXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-4-28-19-18(20(25)30)26-21(14-5-11-17(12-6-14)32-13(2)3)27-22(19)29(23(28)31)16-9-7-15(24)8-10-16/h5-13H,4H2,1-3H3,(H2,25,30).
What are the key properties of 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide?
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide is sourced from PubChem (CID 53088211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).