1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone

C22H26N6O — CID 163346957

IUPAC1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone
SMILESCCn1cnc2c(N3CC4CN(C(=O)Cc5cccc(C)c5)CC4C3)ncnc21
InChIInChI=1S/C22H26N6O/c1-3-26-14-25-20-21(26)23-13-24-22(20)28-11-17-9-27(10-18(17)12-28)19(29)8-16-6-4-5-15(2)7-16/h4-7,13-14,17-18H,3,8-12H2,1-2H3
InChIKeyPDQBZZJWKKJPCG-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.29
Rot. Bonds4

About 1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone

1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone (PubChem CID 163346957) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone
PubChem CID163346957
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone
SMILESCCn1cnc2c(N3CC4CN(C(=O)Cc5cccc(C)c5)CC4C3)ncnc21
InChIInChI=1S/C22H26N6O/c1-3-26-14-25-20-21(26)23-13-24-22(20)28-11-17-9-27(10-18(17)12-28)19(29)8-16-6-4-5-15(2)7-16/h4-7,13-14,17-18H,3,8-12H2,1-2H3
InChIKeyPDQBZZJWKKJPCG-UHFFFAOYSA-N
XLogP2.29
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone with MolForge

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Related Compounds

N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 155799453
2-(3-methylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
CID 119101595
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
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 80677729
2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 167903948
2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 163345167
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122337223
9-ethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purine
CID 166601592
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
(3R,5R)-1-(9-ethylpurin-6-yl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100727655

Frequently Asked Questions

What is the IUPAC name of 1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 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) is 1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone is CCn1cnc2c(N3CC4CN(C(=O)Cc5cccc(C)c5)CC4C3)ncnc21.
What is the InChIKey of 1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is PDQBZZJWKKJPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-3-26-14-25-20-21(26)23-13-24-22(20)28-11-17-9-27(10-18(17)12-28)19(29)8-16-6-4-5-15(2)7-16/h4-7,13-14,17-18H,3,8-12H2,1-2H3.
What are the key properties of 1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone?
1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 390.49 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 163346957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).