7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide

C25H17ClFN5O2 — CID 53088146

IUPAC7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
SMILESNC(=O)c1nc(-c2ccc(Cl)cc2)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C25H17ClFN5O2/c26-17-8-6-16(7-9-17)23-29-20(22(28)33)21-24(30-23)32(19-12-10-18(27)11-13-19)25(34)31(21)14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,28,33)
InChIKeyPCXQNZYSRAQZIA-UHFFFAOYSA-N
MW473.90 g/mol
LogP4.19
Rot. Bonds5

About 7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide

7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide (PubChem CID 53088146) has the molecular formula C25H17ClFN5O2 and a molecular weight of 473.90 g/mol. Its IUPAC name is 7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide.

Molecular Properties

Compound Name7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
PubChem CID53088146
Molecular FormulaC25H17ClFN5O2
Molecular Weight473.90 g/mol
Exact Mass473.11
IUPAC Name7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
SMILESNC(=O)c1nc(-c2ccc(Cl)cc2)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C25H17ClFN5O2/c26-17-8-6-16(7-9-17)23-29-20(22(28)33)21-24(30-23)32(19-12-10-18(27)11-13-19)25(34)31(21)14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,28,33)
InChIKeyPCXQNZYSRAQZIA-UHFFFAOYSA-N
XLogP4.19
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53008334
7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide
CID 53088282
ethyl 2-[6-carbamoyl-2,9-bis(4-fluorophenyl)-8-oxopurin-7-yl]acetate
CID 53088263
methyl 4-[6-carbamoyl-7-ethyl-9-(4-fluorophenyl)-8-oxopurin-2-yl]benzoate
CID 53088200
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide
CID 53088184
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(4-propan-2-yloxyphenyl)purine-6-carboxamide
CID 53088211
2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088168
7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide
CID 53088289
2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088202
7-benzyl-2-(2,4-dimethylphenyl)-9-(3,4-dimethylphenyl)-8-oxopurine-6-carboxamide
CID 53088290
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
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-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The IUPAC name of 7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide (CID 53088146) is 7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide.
What is the SMILES notation for 7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The canonical SMILES for 7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide is NC(=O)c1nc(-c2ccc(Cl)cc2)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The InChIKey is PCXQNZYSRAQZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O2/c26-17-8-6-16(7-9-17)23-29-20(22(28)33)21-24(30-23)32(19-12-10-18(27)11-13-19)25(34)31(21)14-15-4-2-1-3-5-15/h1-13H,14H2,(H2,28,33).
What are the key properties of 7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide has a molecular weight of 473.90 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide is sourced from PubChem (CID 53088146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).