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

C20H22N6O2 — CID 42476406

IUPAC8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)n1
InChIInChI=1S/C20H22N6O2/c1-13-12-14(2)26(23-13)19-21-17-16(18(27)22-20(28)24(17)3)25(19)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,22,27,28)
InChIKeyLOZYWNPOWKIRHZ-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.86
Rot. Bonds5

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

8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 42476406) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID42476406
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)n1
InChIInChI=1S/C20H22N6O2/c1-13-12-14(2)26(23-13)19-21-17-16(18(27)22-20(28)24(17)3)25(19)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,22,27,28)
InChIKeyLOZYWNPOWKIRHZ-UHFFFAOYSA-N
XLogP1.86
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-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
3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855795
2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide
CID 16854951
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione
CID 42476399
3-methyl-8-phenacylsulfanyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1108953
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
CID 646025
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (CID 42476406) is 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)n1.
What is the InChIKey of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is LOZYWNPOWKIRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-12-14(2)26(23-13)19-21-17-16(18(27)22-20(28)24(17)3)25(19)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,22,27,28).
What are the key properties of 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 378.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 42476406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).