9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine

C20H17N7O2S — CID 130337561

IUPAC9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine
SMILESCC(C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1)n1cnc2c(N)ncnc21
InChIInChI=1S/C20H17N7O2S/c1-13(26-12-24-17-18(21)22-11-23-20(17)26)19-25-15-9-5-6-10-16(15)30(28,29)27(19)14-7-3-2-4-8-14/h2-13H,1H3,(H2,21,22,23)
InChIKeyLBIWHPFCTHZQKZ-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.91
Rot. Bonds3

About 9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine

9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine (PubChem CID 130337561) has the molecular formula C20H17N7O2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine.

Molecular Properties

Compound Name9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine
PubChem CID130337561
Molecular FormulaC20H17N7O2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine
SMILESCC(C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1)n1cnc2c(N)ncnc21
InChIInChI=1S/C20H17N7O2S/c1-13(26-12-24-17-18(21)22-11-23-20(17)26)19-25-15-9-5-6-10-16(15)30(28,29)27(19)14-7-3-2-4-8-14/h2-13H,1H3,(H2,21,22,23)
InChIKeyLBIWHPFCTHZQKZ-UHFFFAOYSA-N
XLogP2.91
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine?
The IUPAC name of 9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine (CID 130337561) is 9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine.
What is the SMILES notation for 9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine?
The canonical SMILES for 9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine is CC(C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1)n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine?
The InChIKey is LBIWHPFCTHZQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2S/c1-13(26-12-24-17-18(21)22-11-23-20(17)26)19-25-15-9-5-6-10-16(15)30(28,29)27(19)14-7-3-2-4-8-14/h2-13H,1H3,(H2,21,22,23).
What are the key properties of 9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine?
9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine has a molecular weight of 419.47 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethyl]purin-6-amine is sourced from PubChem (CID 130337561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).