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

C16H9Cl2N7S — CID 18670686

IUPAC8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
SMILESClc1nc(Cl)c2ncn(Cc3ccc4c(c3)Nc3nccnc3S4)c2n1
InChIInChI=1S/C16H9Cl2N7S/c17-12-11-14(24-16(18)23-12)25(7-21-11)6-8-1-2-10-9(5-8)22-13-15(26-10)20-4-3-19-13/h1-5,7H,6H2,(H,19,22)
InChIKeyISPFVHLJOFTMIA-UHFFFAOYSA-N
MW402.27 g/mol
LogP4.18
Rot. Bonds2

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

8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine (PubChem CID 18670686) has the molecular formula C16H9Cl2N7S and a molecular weight of 402.27 g/mol. Its IUPAC name is 8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine.

Molecular Properties

Compound Name8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
PubChem CID18670686
Molecular FormulaC16H9Cl2N7S
Molecular Weight402.27 g/mol
Exact Mass401.00
IUPAC Name8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine
SMILESClc1nc(Cl)c2ncn(Cc3ccc4c(c3)Nc3nccnc3S4)c2n1
InChIInChI=1S/C16H9Cl2N7S/c17-12-11-14(24-16(18)23-12)25(7-21-11)6-8-1-2-10-9(5-8)22-13-15(26-10)20-4-3-19-13/h1-5,7H,6H2,(H,19,22)
InChIKeyISPFVHLJOFTMIA-UHFFFAOYSA-N
XLogP4.18
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
The IUPAC name of 8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine (CID 18670686) is 8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine.
What is the SMILES notation for 8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
The canonical SMILES for 8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine is Clc1nc(Cl)c2ncn(Cc3ccc4c(c3)Nc3nccnc3S4)c2n1.
What is the InChIKey of 8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
The InChIKey is ISPFVHLJOFTMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N7S/c17-12-11-14(24-16(18)23-12)25(7-21-11)6-8-1-2-10-9(5-8)22-13-15(26-10)20-4-3-19-13/h1-5,7H,6H2,(H,19,22).
What are the key properties of 8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine?
8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine has a molecular weight of 402.27 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dichloropurin-9-yl)methyl]-10H-pyrazino[2,3-b][1,4]benzothiazine is sourced from PubChem (CID 18670686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).