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

C20H22N6O2 — CID 16855795

IUPAC3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)c(C)c1C
InChIInChI=1S/C20H22N6O2/c1-12-13(2)23-26(14(12)3)19-21-17-16(18(27)22-20(28)24(17)4)25(19)11-10-15-8-6-5-7-9-15/h5-9H,10-11H2,1-4H3,(H,22,27,28)
InChIKeyGWRDRYHDHZHBGQ-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.78
Rot. Bonds4

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

3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (PubChem CID 16855795) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
PubChem CID16855795
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)c(C)c1C
InChIInChI=1S/C20H22N6O2/c1-12-13(2)23-26(14(12)3)19-21-17-16(18(27)22-20(28)24(17)4)25(19)11-10-15-8-6-5-7-9-15/h5-9H,10-11H2,1-4H3,(H,22,27,28)
InChIKeyGWRDRYHDHZHBGQ-UHFFFAOYSA-N
XLogP1.78
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855788
7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855782
3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855765
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 42476406
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
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylacetate
CID 4292806
8-[(2R)-2-hydroxypropyl]sulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 981765
ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 16618570
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (CID 16855795) is 3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is Cc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)c(C)c1C.
What is the InChIKey of 3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The InChIKey is GWRDRYHDHZHBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-12-13(2)23-26(14(12)3)19-21-17-16(18(27)22-20(28)24(17)4)25(19)11-10-15-8-6-5-7-9-15/h5-9H,10-11H2,1-4H3,(H,22,27,28).
What are the key properties of 3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione has a molecular weight of 378.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is sourced from PubChem (CID 16855795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).