8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione

C23H28N6O3 — CID 16855718

IUPAC8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
SMILESCOCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCCc1ccccc1)c(=O)n2C
InChIInChI=1S/C23H28N6O3/c1-16-15-17(2)29(25-16)22-24-20-19(27(22)13-14-32-4)21(30)28(23(31)26(20)3)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,15H,8,11-14H2,1-4H3
InChIKeyMGZGLPFLTZNIGB-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.98
Rot. Bonds8

About 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione

8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione (PubChem CID 16855718) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
PubChem CID16855718
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
SMILESCOCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCCc1ccccc1)c(=O)n2C
InChIInChI=1S/C23H28N6O3/c1-16-15-17(2)29(25-16)22-24-20-19(27(22)13-14-32-4)21(30)28(23(31)26(20)3)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,15H,8,11-14H2,1-4H3
InChIKeyMGZGLPFLTZNIGB-UHFFFAOYSA-N
XLogP1.98
TPSA88.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione
CID 16854926
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-(2-methoxyethyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 16855410
8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 16855727
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 42476406
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-ethyl-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16855333
8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 16855444
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-dimethylpyrazol-1-yl)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 16854902
6-benzyl-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4898207
(7R)-1,7-dimethyl-9-(2-phenylethyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41003529

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione (CID 16855718) is 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione is COCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CCCc1ccccc1)c(=O)n2C.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is MGZGLPFLTZNIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-16-15-17(2)29(25-16)22-24-20-19(27(22)13-14-32-4)21(30)28(23(31)26(20)3)12-8-11-18-9-6-5-7-10-18/h5-7,9-10,15H,8,11-14H2,1-4H3.
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 436.52 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 16855718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).