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

C22H25FN6O2 — CID 16857228

IUPAC8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCCc1cc(CC)n(-c2nc3c(c(=O)n(CC)c(=O)n3C)n2Cc2ccccc2F)n1
InChIInChI=1S/C22H25FN6O2/c1-5-15-12-16(6-2)29(25-15)21-24-19-18(20(30)27(7-3)22(31)26(19)4)28(21)13-14-10-8-9-11-17(14)23/h8-12H,5-7,13H2,1-4H3
InChIKeyUVLUUCVGTBKXJO-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.41
Rot. Bonds6

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

8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 16857228) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID16857228
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCCc1cc(CC)n(-c2nc3c(c(=O)n(CC)c(=O)n3C)n2Cc2ccccc2F)n1
InChIInChI=1S/C22H25FN6O2/c1-5-15-12-16(6-2)29(25-15)21-24-19-18(20(30)27(7-3)22(31)26(19)4)28(21)13-14-10-8-9-11-17(14)23/h8-12H,5-7,13H2,1-4H3
InChIKeyUVLUUCVGTBKXJO-UHFFFAOYSA-N
XLogP2.41
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-diethylpyrazol-1-yl)-7-ethyl-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 42065507
1-benzyl-8-(3,5-diethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 16857373
8-(3,5-dimethylpyrazol-1-yl)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 16854902
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16855333
8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16856674
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)-1,3,7-trimethylpurine-2,6-dione
CID 16856693
1-[(E)-but-2-enyl]-8-(3,5-diethylpyrazol-1-yl)-3,7-dimethylpurine-2,6-dione
CID 16856733
2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide
CID 16857086
8-(3,5-diethylpyrazol-1-yl)-7-ethyl-3-methylpurine-2,6-dione
CID 16856662
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione (CID 16857228) is 8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione is CCc1cc(CC)n(-c2nc3c(c(=O)n(CC)c(=O)n3C)n2Cc2ccccc2F)n1.
What is the InChIKey of 8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is UVLUUCVGTBKXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-5-15-12-16(6-2)29(25-15)21-24-19-18(20(30)27(7-3)22(31)26(19)4)28(21)13-14-10-8-9-11-17(14)23/h8-12H,5-7,13H2,1-4H3.
What are the key properties of 8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 424.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-diethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 16857228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).