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

C19H20N8 — CID 155980586

IUPAC6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
SMILESCCn1cnc2c(N3CC4CN(c5ccc(C#N)cn5)CC4C3)ncnc21
InChIInChI=1S/C19H20N8/c1-2-25-12-24-17-18(25)22-11-23-19(17)27-9-14-7-26(8-15(14)10-27)16-4-3-13(5-20)6-21-16/h3-4,6,11-12,14-15H,2,7-10H2,1H3
InChIKeyRFVGWXJNAIFFNL-UHFFFAOYSA-N
MW360.43 g/mol
LogP1.69
Rot. Bonds3

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

6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile (PubChem CID 155980586) has the molecular formula C19H20N8 and a molecular weight of 360.43 g/mol. Its IUPAC name is 6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
PubChem CID155980586
Molecular FormulaC19H20N8
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
SMILESCCn1cnc2c(N3CC4CN(c5ccc(C#N)cn5)CC4C3)ncnc21
InChIInChI=1S/C19H20N8/c1-2-25-12-24-17-18(25)22-11-23-19(17)27-9-14-7-26(8-15(14)10-27)16-4-3-13(5-20)6-21-16/h3-4,6,11-12,14-15H,2,7-10H2,1H3
InChIKeyRFVGWXJNAIFFNL-UHFFFAOYSA-N
XLogP1.69
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-[5-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 146074598
6-[(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-9-ethylpurine
CID 124872852
6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile
CID 146079895
6-[4-(9-cyclopropylpurin-6-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 155980578
6-(5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile
CID 163351951
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
6-[5-(3-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 163348113
9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine
CID 155977133
2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 155977098
6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile
CID 135118040
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
6-(3-propan-2-ylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 112698394

Frequently Asked Questions

What is the IUPAC name of 6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile (CID 155980586) is 6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile is CCn1cnc2c(N3CC4CN(c5ccc(C#N)cn5)CC4C3)ncnc21.
What is the InChIKey of 6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The InChIKey is RFVGWXJNAIFFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8/c1-2-25-12-24-17-18(25)22-11-23-19(17)27-9-14-7-26(8-15(14)10-27)16-4-3-13(5-20)6-21-16/h3-4,6,11-12,14-15H,2,7-10H2,1H3.
What are the key properties of 6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile has a molecular weight of 360.43 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 155980586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).