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

C23H22N6O2 — CID 16855788

IUPAC3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)c(C)c1C
InChIInChI=1S/C23H22N6O2/c1-13-14(2)26-29(15(13)3)22-24-20-19(21(30)25-23(31)27(20)4)28(22)12-17-10-7-9-16-8-5-6-11-18(16)17/h5-11H,12H2,1-4H3,(H,25,30,31)
InChIKeyVNIGAUAAKLUVLU-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.74
Rot. Bonds3

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

3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (PubChem CID 16855788) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
PubChem CID16855788
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)c(C)c1C
InChIInChI=1S/C23H22N6O2/c1-13-14(2)26-29(15(13)3)22-24-20-19(21(30)25-23(31)27(20)4)28(22)12-17-10-7-9-16-8-5-6-11-18(16)17/h5-11H,12H2,1-4H3,(H,25,30,31)
InChIKeyVNIGAUAAKLUVLU-UHFFFAOYSA-N
XLogP2.74
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione with MolForge

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Related Compounds

7-[(2-chlorophenyl)methyl]-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855782
3-methyl-7-(2-phenylethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855795
3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855765
8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 16856674
8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 66491584
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 4894605
3-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 7137174
7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione
CID 42476399
7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
CID 16618682
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylpropyl)purine-2,6-dione
CID 4972545
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-7-(3-phenylpropyl)purine-2,6-dione
CID 42476406

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The IUPAC name of 3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (CID 16855788) is 3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is Cc1nn(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)c(C)c1C.
What is the InChIKey of 3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The InChIKey is VNIGAUAAKLUVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-13-14(2)26-29(15(13)3)22-24-20-19(21(30)25-23(31)27(20)4)28(22)12-17-10-7-9-16-8-5-6-11-18(16)17/h5-11H,12H2,1-4H3,(H,25,30,31).
What are the key properties of 3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione has a molecular weight of 414.47 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(naphthalen-1-ylmethyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is sourced from PubChem (CID 16855788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).