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

C27H24N8S — CID 23564488

IUPAC8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
SMILESc1ccc(C2CCN(c3ncnc4c3ncn4Cc3ccc4c(c3)Nc3nccnc3S4)CC2)cc1
InChIInChI=1S/C27H24N8S/c1-2-4-19(5-3-1)20-8-12-34(13-9-20)25-23-26(31-16-30-25)35(17-32-23)15-18-6-7-22-21(14-18)33-24-27(36-22)29-11-10-28-24/h1-7,10-11,14,16-17,20H,8-9,12-13,15H2,(H,28,33)
InChIKeyIKGXEGUDBYGDJM-UHFFFAOYSA-N
MW492.61 g/mol
LogP5.26
Rot. Bonds4

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

8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine (PubChem CID 23564488) has the molecular formula C27H24N8S and a molecular weight of 492.61 g/mol. Its IUPAC name is 8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine.

Molecular Properties

Compound Name8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
PubChem CID23564488
Molecular FormulaC27H24N8S
Molecular Weight492.61 g/mol
Exact Mass492.18
IUPAC Name8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
SMILESc1ccc(C2CCN(c3ncnc4c3ncn4Cc3ccc4c(c3)Nc3nccnc3S4)CC2)cc1
InChIInChI=1S/C27H24N8S/c1-2-4-19(5-3-1)20-8-12-34(13-9-20)25-23-26(31-16-30-25)35(17-32-23)15-18-6-7-22-21(14-18)33-24-27(36-22)29-11-10-28-24/h1-7,10-11,14,16-17,20H,8-9,12-13,15H2,(H,28,33)
InChIKeyIKGXEGUDBYGDJM-UHFFFAOYSA-N
XLogP5.26
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
The IUPAC name of 8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine (CID 23564488) is 8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine.
What is the SMILES notation for 8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
The canonical SMILES for 8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine is c1ccc(C2CCN(c3ncnc4c3ncn4Cc3ccc4c(c3)Nc3nccnc3S4)CC2)cc1.
What is the InChIKey of 8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
The InChIKey is IKGXEGUDBYGDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8S/c1-2-4-19(5-3-1)20-8-12-34(13-9-20)25-23-26(31-16-30-25)35(17-32-23)15-18-6-7-22-21(14-18)33-24-27(36-22)29-11-10-28-24/h1-7,10-11,14,16-17,20H,8-9,12-13,15H2,(H,28,33).
What are the key properties of 8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine has a molecular weight of 492.61 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-(4-phenylpiperidin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine is sourced from PubChem (CID 23564488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).