9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one

C25H21F2N5O3 — CID 153449447

IUPAC9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one
SMILESCOc1ccc(CNc2nc(-c3ccco3)c3c(n2)n(Cc2ccc(F)cc2F)c(=O)n3C)cc1
InChIInChI=1S/C25H21F2N5O3/c1-31-22-21(20-4-3-11-35-20)29-24(28-13-15-5-9-18(34-2)10-6-15)30-23(22)32(25(31)33)14-16-7-8-17(26)12-19(16)27/h3-12H,13-14H2,1-2H3,(H,28,29,30)
InChIKeyRVFZRRFTKPUBQW-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.34
Rot. Bonds7

About 9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one

9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one (PubChem CID 153449447) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is 9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one.

Molecular Properties

Compound Name9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one
PubChem CID153449447
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one
SMILESCOc1ccc(CNc2nc(-c3ccco3)c3c(n2)n(Cc2ccc(F)cc2F)c(=O)n3C)cc1
InChIInChI=1S/C25H21F2N5O3/c1-31-22-21(20-4-3-11-35-20)29-24(28-13-15-5-9-18(34-2)10-6-15)30-23(22)32(25(31)33)14-16-7-8-17(26)12-19(16)27/h3-12H,13-14H2,1-2H3,(H,28,29,30)
InChIKeyRVFZRRFTKPUBQW-UHFFFAOYSA-N
XLogP4.34
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-8-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56944635
N-[(2,4-difluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 110782201
7-[(2,4-difluorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 166527765
2-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-amine
CID 16668400
2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]ethanone
CID 46263824
6-(furan-2-yl)-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5-diamine
CID 46906950
[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 3881211
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione
CID 3843512
1-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]propan-1-one
CID 4988028
6-[(2-fluoro-4-methoxyphenyl)methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917818
5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide
CID 118055369
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 3881209

Frequently Asked Questions

What is the IUPAC name of 9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one?
The IUPAC name of 9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one (CID 153449447) is 9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one.
What is the SMILES notation for 9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one?
The canonical SMILES for 9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one is COc1ccc(CNc2nc(-c3ccco3)c3c(n2)n(Cc2ccc(F)cc2F)c(=O)n3C)cc1.
What is the InChIKey of 9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one?
The InChIKey is RVFZRRFTKPUBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-31-22-21(20-4-3-11-35-20)29-24(28-13-15-5-9-18(34-2)10-6-15)30-23(22)32(25(31)33)14-16-7-8-17(26)12-19(16)27/h3-12H,13-14H2,1-2H3,(H,28,29,30).
What are the key properties of 9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one?
9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one has a molecular weight of 477.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,4-difluorophenyl)methyl]-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]-7-methylpurin-8-one is sourced from PubChem (CID 153449447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).