9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine

C21H26N6O2S — CID 155977133

IUPAC9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine
SMILESCCn1cnc2c(N3CC4CN(S(=O)(=O)CCc5ccccc5)CC4C3)ncnc21
InChIInChI=1S/C21H26N6O2S/c1-2-25-15-24-19-20(25)22-14-23-21(19)26-10-17-12-27(13-18(17)11-26)30(28,29)9-8-16-6-4-3-5-7-16/h3-7,14-15,17-18H,2,8-13H2,1H3
InChIKeyIJQPWBXWNHBEAQ-UHFFFAOYSA-N
MW426.55 g/mol
LogP1.79
Rot. Bonds6

About 9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine

9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine (PubChem CID 155977133) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine.

Molecular Properties

Compound Name9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine
PubChem CID155977133
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine
SMILESCCn1cnc2c(N3CC4CN(S(=O)(=O)CCc5ccccc5)CC4C3)ncnc21
InChIInChI=1S/C21H26N6O2S/c1-2-25-15-24-19-20(25)22-14-23-21(19)26-10-17-12-27(13-18(17)11-26)30(28,29)9-8-16-6-4-3-5-7-16/h3-7,14-15,17-18H,2,8-13H2,1H3
InChIKeyIJQPWBXWNHBEAQ-UHFFFAOYSA-N
XLogP1.79
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 155977098
1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone
CID 163346957
9-ethyl-6-(4-phenylpiperazin-1-yl)purine
CID 155980574
6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 155980586
6-(5-cyclopropylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-9-(2-methoxyethyl)purine
CID 155798991
6-[5-[(3,5-difluorophenyl)methylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-9-methylpurine
CID 155799527
9-(2-methoxyethyl)-6-(5-pyridin-3-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)purine
CID 155799535
N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 155799453
5-[[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2,4-dimethyl-1,3-thiazole
CID 163344571
N-[1-(2-phenylethylsulfonyl)azetidin-3-yl]pyrimidin-2-amine
CID 121187620
6-(5-benzylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-7H-purine
CID 163350823
2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 163345167

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine?
The IUPAC name of 9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine (CID 155977133) is 9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine.
What is the SMILES notation for 9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine?
The canonical SMILES for 9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine is CCn1cnc2c(N3CC4CN(S(=O)(=O)CCc5ccccc5)CC4C3)ncnc21.
What is the InChIKey of 9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine?
The InChIKey is IJQPWBXWNHBEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-2-25-15-24-19-20(25)22-14-23-21(19)26-10-17-12-27(13-18(17)11-26)30(28,29)9-8-16-6-4-3-5-7-16/h3-7,14-15,17-18H,2,8-13H2,1H3.
What are the key properties of 9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine?
9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine has a molecular weight of 426.55 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine is sourced from PubChem (CID 155977133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).