7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide

C25H16F3N5O2 — CID 53008334

IUPAC7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
SMILESNC(=O)c1nc(-c2cccc(F)c2F)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C25H16F3N5O2/c26-15-9-11-16(12-10-15)33-24-21(32(25(33)35)13-14-5-2-1-3-6-14)20(22(29)34)30-23(31-24)17-7-4-8-18(27)19(17)28/h1-12H,13H2,(H2,29,34)
InChIKeyCNTFPDPQYMKTDL-UHFFFAOYSA-N
MW475.43 g/mol
LogP3.81
Rot. Bonds5

About 7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide

7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide (PubChem CID 53008334) has the molecular formula C25H16F3N5O2 and a molecular weight of 475.43 g/mol. Its IUPAC name is 7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide.

Molecular Properties

Compound Name7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
PubChem CID53008334
Molecular FormulaC25H16F3N5O2
Molecular Weight475.43 g/mol
Exact Mass475.13
IUPAC Name7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
SMILESNC(=O)c1nc(-c2cccc(F)c2F)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C25H16F3N5O2/c26-15-9-11-16(12-10-15)33-24-21(32(25(33)35)13-14-5-2-1-3-6-14)20(22(29)34)30-23(31-24)17-7-4-8-18(27)19(17)28/h1-12H,13H2,(H2,29,34)
InChIKeyCNTFPDPQYMKTDL-UHFFFAOYSA-N
XLogP3.81
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-benzyl-2-(4-chlorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088146
7-benzyl-2-(2,4-dimethylphenyl)-9-(3,4-dimethylphenyl)-8-oxopurine-6-carboxamide
CID 53088290
ethyl 2-[6-carbamoyl-9-(4-fluorophenyl)-2-(2-methoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088278
7-ethyl-9-(4-fluorophenyl)-8-oxo-2-(3-phenylmethoxyphenyl)purine-6-carboxamide
CID 53088184
7-benzyl-9-(3,4-dimethylphenyl)-2-(4-ethylphenyl)-8-oxopurine-6-carboxamide
CID 53088282
7-benzyl-9-(3,4-dimethylphenyl)-2-(3-methoxyphenyl)-8-oxopurine-6-carboxamide
CID 53088289
2-(3-bromophenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088168
9-(4-fluorophenyl)-7-methyl-8-oxo-2-(2-propan-2-yloxyphenyl)purine-6-carboxamide
CID 53088244
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
2-(3,5-dimethoxyphenyl)-7-ethyl-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide
CID 53088202
ethyl 2-[6-carbamoyl-9-(3,4-dimethylphenyl)-2-(2-ethoxyphenyl)-8-oxopurin-7-yl]acetate
CID 53088334

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The IUPAC name of 7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide (CID 53008334) is 7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide.
What is the SMILES notation for 7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The canonical SMILES for 7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide is NC(=O)c1nc(-c2cccc(F)c2F)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
The InChIKey is CNTFPDPQYMKTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O2/c26-15-9-11-16(12-10-15)33-24-21(32(25(33)35)13-14-5-2-1-3-6-14)20(22(29)34)30-23(31-24)17-7-4-8-18(27)19(17)28/h1-12H,13H2,(H2,29,34).
What are the key properties of 7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide?
7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide has a molecular weight of 475.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-(2,3-difluorophenyl)-9-(4-fluorophenyl)-8-oxopurine-6-carboxamide is sourced from PubChem (CID 53008334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).