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

C17H17N9 — CID 155798954

IUPAC3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile
SMILESCn1cnc2c(N3CC4CN(c5nccnc5C#N)CC4C3)ncnc21
InChIInChI=1S/C17H17N9/c1-24-10-23-14-16(24)21-9-22-17(14)26-7-11-5-25(6-12(11)8-26)15-13(4-18)19-2-3-20-15/h2-3,9-12H,5-8H2,1H3
InChIKeyKMLIYSCUVRTAGG-UHFFFAOYSA-N
MW347.39 g/mol
LogP0.60
Rot. Bonds2

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

3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile (PubChem CID 155798954) has the molecular formula C17H17N9 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile
PubChem CID155798954
Molecular FormulaC17H17N9
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile
SMILESCn1cnc2c(N3CC4CN(c5nccnc5C#N)CC4C3)ncnc21
InChIInChI=1S/C17H17N9/c1-24-10-23-14-16(24)21-9-22-17(14)26-7-11-5-25(6-12(11)8-26)15-13(4-18)19-2-3-20-15/h2-3,9-12H,5-8H2,1H3
InChIKeyKMLIYSCUVRTAGG-UHFFFAOYSA-N
XLogP0.60
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile (CID 155798954) is 3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile is Cn1cnc2c(N3CC4CN(c5nccnc5C#N)CC4C3)ncnc21.
What is the InChIKey of 3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile?
The InChIKey is KMLIYSCUVRTAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N9/c1-24-10-23-14-16(24)21-9-22-17(14)26-7-11-5-25(6-12(11)8-26)15-13(4-18)19-2-3-20-15/h2-3,9-12H,5-8H2,1H3.
What are the key properties of 3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile?
3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile has a molecular weight of 347.39 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 155798954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).