2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione

C19H16N6O2S — CID 3792828

IUPAC2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(Cc4cccnc4)c(-c4cccs4)cn23)n(C)c1=O
InChIInChI=1S/C19H16N6O2S/c1-22-16-15(17(26)23(2)19(22)27)25-11-13(14-6-4-8-28-14)24(18(25)21-16)10-12-5-3-7-20-9-12/h3-9,11H,10H2,1-2H3
InChIKeyWZUKTQSVOQGUDE-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.86
Rot. Bonds3

About 2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3792828) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3792828
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(Cc4cccnc4)c(-c4cccs4)cn23)n(C)c1=O
InChIInChI=1S/C19H16N6O2S/c1-22-16-15(17(26)23(2)19(22)27)25-11-13(14-6-4-8-28-14)24(18(25)21-16)10-12-5-3-7-20-9-12/h3-9,11H,10H2,1-2H3
InChIKeyWZUKTQSVOQGUDE-UHFFFAOYSA-N
XLogP1.86
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-dimethyl-6-(3-morpholin-4-ylpropyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 3653163
2,4-dimethyl-7-thiophen-2-yl-6-[3-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 3511947
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
2,4-dimethyl-7-phenyl-6-(1,3-thiazol-2-yl)purino[7,8-a]imidazole-1,3-dione
CID 4899604
7-(4-fluorophenyl)-2,4-dimethyl-6-(pyridin-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
CID 1046211
6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
1,3-dimethyl-7-propyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
CID 860298
6-(3-methoxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3815397
6-(2-hydroxy-2-phenylethyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3738407
2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 40815482
2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
6-(2-hydroxyethyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 709796

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione (CID 3792828) is 2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(Cc4cccnc4)c(-c4cccs4)cn23)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is WZUKTQSVOQGUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-22-16-15(17(26)23(2)19(22)27)25-11-13(14-6-4-8-28-14)24(18(25)21-16)10-12-5-3-7-20-9-12/h3-9,11H,10H2,1-2H3.
What are the key properties of 2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 392.44 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(pyridin-3-ylmethyl)-7-thiophen-2-ylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3792828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).