8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione

C20H21FN6O2 — CID 16855444

IUPAC8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C20H21FN6O2/c1-5-25-18(28)16-17(24(4)20(25)29)22-19(27-13(3)10-12(2)23-27)26(16)11-14-8-6-7-9-15(14)21/h6-10H,5,11H2,1-4H3
InChIKeyMQJSWGRCGDEQGI-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.91
Rot. Bonds4

About 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 16855444) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID16855444
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2F)n(C)c1=O
InChIInChI=1S/C20H21FN6O2/c1-5-25-18(28)16-17(24(4)20(25)29)22-19(27-13(3)10-12(2)23-27)26(16)11-14-8-6-7-9-15(14)21/h6-10H,5,11H2,1-4H3
InChIKeyMQJSWGRCGDEQGI-UHFFFAOYSA-N
XLogP1.91
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16855333
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)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide
CID 16855469
8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 16857228
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)-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
8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
CID 16855718
7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614579
2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide
CID 16854951
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626755

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione (CID 16855444) is 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2F)n(C)c1=O.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is MQJSWGRCGDEQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-5-25-18(28)16-17(24(4)20(25)29)22-19(27-13(3)10-12(2)23-27)26(16)11-14-8-6-7-9-15(14)21/h6-10H,5,11H2,1-4H3.
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 396.43 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 16855444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).