6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine

C20H24N6O4S — CID 155799590

IUPAC6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c1
InChIInChI=1S/C20H24N6O4S/c1-24-12-23-18-19(24)21-11-22-20(18)25-7-13-9-26(10-14(13)8-25)31(27,28)17-6-15(29-2)4-5-16(17)30-3/h4-6,11-14H,7-10H2,1-3H3
InChIKeyJFHTVQANJSWKMB-UHFFFAOYSA-N
MW444.52 g/mol
LogP1.14
Rot. Bonds5

About 6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine

6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine (PubChem CID 155799590) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is 6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine.

Molecular Properties

Compound Name6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine
PubChem CID155799590
Molecular FormulaC20H24N6O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Name6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c1
InChIInChI=1S/C20H24N6O4S/c1-24-12-23-18-19(24)21-11-22-20(18)25-7-13-9-26(10-14(13)8-25)31(27,28)17-6-15(29-2)4-5-16(17)30-3/h4-6,11-14H,7-10H2,1-3H3
InChIKeyJFHTVQANJSWKMB-UHFFFAOYSA-N
XLogP1.14
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine with MolForge

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Related Compounds

(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107
6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine
CID 155799527
3-(4-chlorophenyl)-7-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 41245629
6-(2,5-dimethoxyphenyl)sulfonyl-3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172893906
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462
1-(2,5-dimethoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62534672
3-[4-(2,5-dimethoxyphenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 110290553
1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378
3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile
CID 155798954
1-(2,5-dimethoxyphenyl)sulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19684874
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-oxazepane
CID 4987826

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine?
The IUPAC name of 6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine (CID 155799590) is 6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine.
What is the SMILES notation for 6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine?
The canonical SMILES for 6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine is COc1ccc(OC)c(S(=O)(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c1.
What is the InChIKey of 6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine?
The InChIKey is JFHTVQANJSWKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S/c1-24-12-23-18-19(24)21-11-22-20(18)25-7-13-9-26(10-14(13)8-25)31(27,28)17-6-15(29-2)4-5-16(17)30-3/h4-6,11-14H,7-10H2,1-3H3.
What are the key properties of 6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine?
6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine has a molecular weight of 444.52 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,5-dimethoxyphenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine is sourced from PubChem (CID 155799590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).