2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide

C20H20FN7O3 — CID 16855469

IUPAC2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide
SMILESCc1cc(C)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2Cc2ccccc2F)n1
InChIInChI=1S/C20H20FN7O3/c1-11-8-12(2)28(24-11)19-23-17-16(26(19)9-13-6-4-5-7-14(13)21)18(30)27(10-15(22)29)20(31)25(17)3/h4-8H,9-10H2,1-3H3,(H2,22,29)
InChIKeyRYWHHAMANBSSIV-UHFFFAOYSA-N
MW425.42 g/mol
LogP0.37
Rot. Bonds5

About 2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide

2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide (PubChem CID 16855469) has the molecular formula C20H20FN7O3 and a molecular weight of 425.42 g/mol. Its IUPAC name is 2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide.

Molecular Properties

Compound Name2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide
PubChem CID16855469
Molecular FormulaC20H20FN7O3
Molecular Weight425.42 g/mol
Exact Mass425.16
IUPAC Name2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide
SMILESCc1cc(C)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2Cc2ccccc2F)n1
InChIInChI=1S/C20H20FN7O3/c1-11-8-12(2)28(24-11)19-23-17-16(26(19)9-13-6-4-5-7-14(13)21)18(30)27(10-15(22)29)20(31)25(17)3/h4-8H,9-10H2,1-3H3,(H2,22,29)
InChIKeyRYWHHAMANBSSIV-UHFFFAOYSA-N
XLogP0.37
TPSA122.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 16855444
8-(3,5-dimethylpyrazol-1-yl)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 16854902
2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide
CID 16854951
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16855333
methyl 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-1-yl]acetate
CID 42476502
8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 16857228
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 1265638
1-[(2-chloro-6-fluorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 16855045
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione
CID 16855027
8-(3,5-dimethylpyrazol-1-yl)-1-(2-methoxyethyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 16855410
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione
CID 16854926
2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide
CID 16857086

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide?
The IUPAC name of 2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide (CID 16855469) is 2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide.
What is the SMILES notation for 2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide?
The canonical SMILES for 2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide is Cc1cc(C)n(-c2nc3c(c(=O)n(CC(N)=O)c(=O)n3C)n2Cc2ccccc2F)n1.
What is the InChIKey of 2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide?
The InChIKey is RYWHHAMANBSSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O3/c1-11-8-12(2)28(24-11)19-23-17-16(26(19)9-13-6-4-5-7-14(13)21)18(30)27(10-15(22)29)20(31)25(17)3/h4-8H,9-10H2,1-3H3,(H2,22,29).
What are the key properties of 2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide?
2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide has a molecular weight of 425.42 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide is sourced from PubChem (CID 16855469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).