8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine

C21H20N8S — CID 23564394

IUPAC8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
SMILESc1cnc2c(n1)Nc1cc(Cn3cnc4c(N5CCCCC5)ncnc43)ccc1S2
InChIInChI=1S/C21H20N8S/c1-2-8-28(9-3-1)19-17-20(25-12-24-19)29(13-26-17)11-14-4-5-16-15(10-14)27-18-21(30-16)23-7-6-22-18/h4-7,10,12-13H,1-3,8-9,11H2,(H,22,27)
InChIKeySMICLUIITYCRLA-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.86
Rot. Bonds3

About 8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine

8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine (PubChem CID 23564394) has the molecular formula C21H20N8S and a molecular weight of 416.51 g/mol. Its IUPAC name is 8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine.

Molecular Properties

Compound Name8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
PubChem CID23564394
Molecular FormulaC21H20N8S
Molecular Weight416.51 g/mol
Exact Mass416.15
IUPAC Name8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
SMILESc1cnc2c(n1)Nc1cc(Cn3cnc4c(N5CCCCC5)ncnc43)ccc1S2
InChIInChI=1S/C21H20N8S/c1-2-8-28(9-3-1)19-17-20(25-12-24-19)29(13-26-17)11-14-4-5-16-15(10-14)27-18-21(30-16)23-7-6-22-18/h4-7,10,12-13H,1-3,8-9,11H2,(H,22,27)
InChIKeySMICLUIITYCRLA-UHFFFAOYSA-N
XLogP3.86
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
The IUPAC name of 8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine (CID 23564394) is 8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine.
What is the SMILES notation for 8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
The canonical SMILES for 8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine is c1cnc2c(n1)Nc1cc(Cn3cnc4c(N5CCCCC5)ncnc43)ccc1S2.
What is the InChIKey of 8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
The InChIKey is SMICLUIITYCRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8S/c1-2-8-28(9-3-1)19-17-20(25-12-24-19)29(13-26-17)11-14-4-5-16-15(10-14)27-18-21(30-16)23-7-6-22-18/h4-7,10,12-13H,1-3,8-9,11H2,(H,22,27).
What are the key properties of 8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine has a molecular weight of 416.51 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-piperidin-1-ylpurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine is sourced from PubChem (CID 23564394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).