7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide

C27H22FN5O3 — CID 53088184

IUPAC7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide
SMILESCCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3cccc(OCc4ccccc4)c3)nc(C(N)=O)c21
InChIInChI=1S/C27H22FN5O3/c1-2-32-23-22(24(29)34)30-25(31-26(23)33(27(32)35)20-13-11-19(28)12-14-20)18-9-6-10-21(15-18)36-16-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H2,29,34)
InChIKeyBBBHDWVHINPVOX-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.09
Rot. Bonds7

About 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide

7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide (PubChem CID 53088184) has the molecular formula C27H22FN5O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide.

Molecular Properties

Compound Name7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide
PubChem CID53088184
Molecular FormulaC27H22FN5O3
Molecular Weight483.50 g/mol
Exact Mass483.17
IUPAC Name7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide
SMILESCCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3cccc(OCc4ccccc4)c3)nc(C(N)=O)c21
InChIInChI=1S/C27H22FN5O3/c1-2-32-23-22(24(29)34)30-25(31-26(23)33(27(32)35)20-13-11-19(28)12-14-20)18-9-6-10-21(15-18)36-16-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H2,29,34)
InChIKeyBBBHDWVHINPVOX-UHFFFAOYSA-N
XLogP4.09
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088168
2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088202
2-(4-butoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088207
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide
CID 53088211
methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate
CID 53088200
7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088146
7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide
CID 53088289
ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate
CID 53088263
7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53008334
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
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-(3-phenylmethoxyphenyl)purine-6-carboxamide?
The IUPAC name of 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide (CID 53088184) is 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide.
What is the SMILES notation for 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide?
The canonical SMILES for 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide is CCn1c(=O)n(-c2ccc(F)cc2)c2nc(-c3cccc(OCc4ccccc4)c3)nc(C(N)=O)c21.
What is the InChIKey of 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide?
The InChIKey is BBBHDWVHINPVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3/c1-2-32-23-22(24(29)34)30-25(31-26(23)33(27(32)35)20-13-11-19(28)12-14-20)18-9-6-10-21(15-18)36-16-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H2,29,34).
What are the key properties of 7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide?
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide has a molecular weight of 483.50 g/mol, XLogP of 4.09, 7 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-(3-phenylmethoxyphenyl)purine-6-carboxamide is sourced from PubChem (CID 53088184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).