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

C27H25N9S — CID 23564512

IUPAC8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
SMILESc1ccc(CN2CCN(c3ncnc4c3ncn4Cc3ccc4c(c3)Nc3nccnc3S4)CC2)cc1
InChIInChI=1S/C27H25N9S/c1-2-4-19(5-3-1)15-34-10-12-35(13-11-34)25-23-26(31-17-30-25)36(18-32-23)16-20-6-7-22-21(14-20)33-24-27(37-22)29-9-8-28-24/h1-9,14,17-18H,10-13,15-16H2,(H,28,33)
InChIKeyLARIHQFCKLBMKO-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.20
Rot. Bonds5

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

8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine (PubChem CID 23564512) has the molecular formula C27H25N9S and a molecular weight of 507.63 g/mol. Its IUPAC name is 8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine.

Molecular Properties

Compound Name8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
PubChem CID23564512
Molecular FormulaC27H25N9S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC Name8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
SMILESc1ccc(CN2CCN(c3ncnc4c3ncn4Cc3ccc4c(c3)Nc3nccnc3S4)CC2)cc1
InChIInChI=1S/C27H25N9S/c1-2-4-19(5-3-1)15-34-10-12-35(13-11-34)25-23-26(31-17-30-25)36(18-32-23)16-20-6-7-22-21(14-20)33-24-27(37-22)29-9-8-28-24/h1-9,14,17-18H,10-13,15-16H2,(H,28,33)
InChIKeyLARIHQFCKLBMKO-UHFFFAOYSA-N
XLogP4.20
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
The IUPAC name of 8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine (CID 23564512) is 8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine.
What is the SMILES notation for 8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
The canonical SMILES for 8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine is c1ccc(CN2CCN(c3ncnc4c3ncn4Cc3ccc4c(c3)Nc3nccnc3S4)CC2)cc1.
What is the InChIKey of 8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
The InChIKey is LARIHQFCKLBMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9S/c1-2-4-19(5-3-1)15-34-10-12-35(13-11-34)25-23-26(31-17-30-25)36(18-32-23)16-20-6-7-22-21(14-20)33-24-27(37-22)29-9-8-28-24/h1-9,14,17-18H,10-13,15-16H2,(H,28,33).
What are the key properties of 8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine has a molecular weight of 507.63 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-(4-benzylpiperazin-1-yl)purin-9-yl]methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine is sourced from PubChem (CID 23564512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).