1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

C22H32N6O3 — CID 16856070

IUPAC1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCc1nn(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2CC(C)C)c(C)c1C
InChIInChI=1S/C22H32N6O3/c1-12(2)10-26-17-18(23-20(26)28-15(5)13(3)14(4)24-28)25(9)21(31)27(19(17)30)11-16(29)22(6,7)8/h12H,10-11H2,1-9H3
InChIKeyQPEQQAGLWUGQDK-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.28
Rot. Bonds5

About 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (PubChem CID 16856070) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
PubChem CID16856070
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCc1nn(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2CC(C)C)c(C)c1C
InChIInChI=1S/C22H32N6O3/c1-12(2)10-26-17-18(23-20(26)28-15(5)13(3)14(4)24-28)25(9)21(31)27(19(17)30)11-16(29)22(6,7)8/h12H,10-11H2,1-9H3
InChIKeyQPEQQAGLWUGQDK-UHFFFAOYSA-N
XLogP2.28
TPSA96.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856032
3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855929
1-[(E)-but-2-enyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855837
1-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856170
3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856177
1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855920
1-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 78802553
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylpropyl)-7-(3-phenylpropyl)purine-2,6-dione
CID 16854926
2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide
CID 16857086
4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16811953
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-1-(2-methylprop-2-enyl)-7-propan-2-ylpurine-2,6-dione
CID 16855027
3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855765

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (CID 16856070) is 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is Cc1nn(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2CC(C)C)c(C)c1C.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The InChIKey is QPEQQAGLWUGQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-12(2)10-26-17-18(23-20(26)28-15(5)13(3)14(4)24-28)25(9)21(31)27(19(17)30)11-16(29)22(6,7)8/h12H,10-11H2,1-9H3.
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione has a molecular weight of 428.54 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is sourced from PubChem (CID 16856070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).