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

C24H30N6O2 — CID 16854926

IUPAC8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)n(CC(C)C)c(=O)n3C)n2CCCc2ccccc2)n1
InChIInChI=1S/C24H30N6O2/c1-16(2)15-29-22(31)20-21(27(5)24(29)32)25-23(30-18(4)14-17(3)26-30)28(20)13-9-12-19-10-7-6-8-11-19/h6-8,10-11,14,16H,9,12-13,15H2,1-5H3
InChIKeyJXVDKMNDOBHVGM-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.99
Rot. Bonds7

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

8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 16854926) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID16854926
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)n(CC(C)C)c(=O)n3C)n2CCCc2ccccc2)n1
InChIInChI=1S/C24H30N6O2/c1-16(2)15-29-22(31)20-21(27(5)24(29)32)25-23(30-18(4)14-17(3)26-30)28(20)13-9-12-19-10-7-6-8-11-19/h6-8,10-11,14,16H,9,12-13,15H2,1-5H3
InChIKeyJXVDKMNDOBHVGM-UHFFFAOYSA-N
XLogP2.99
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
CID 16855718
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)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 42476406
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
8-(3,5-dimethylpyrazol-1-yl)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 16854902
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 648642
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
2-[8-(3,5-dimethylpyrazol-1-yl)-7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]acetamide
CID 16855469
8-hydrazinyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 53275855
methyl 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-1-yl]acetate
CID 42476502

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione (CID 16854926) is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione is Cc1cc(C)n(-c2nc3c(c(=O)n(CC(C)C)c(=O)n3C)n2CCCc2ccccc2)n1.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is JXVDKMNDOBHVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-16(2)15-29-22(31)20-21(27(5)24(29)32)25-23(30-18(4)14-17(3)26-30)28(20)13-9-12-19-10-7-6-8-11-19/h6-8,10-11,14,16H,9,12-13,15H2,1-5H3.
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 434.54 g/mol, XLogP of 2.99, 7 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)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 16854926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).