1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine

C20H16N8O2S — CID 10432939

IUPAC1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1
InChIInChI=1S/C20H16N8O2S/c1-31(29,30)14-7-5-13(6-8-14)9-25-27-19-15-10-26-28(20(15)24-12-23-19)17-4-2-3-16-18(17)22-11-21-16/h2-12H,1H3,(H,21,22)(H,23,24,27)/b25-9+
InChIKeyBTEDJGZRXQWYSZ-YCPBAFNGSA-N
MW432.47 g/mol
LogP2.54
Rot. Bonds5

About 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine

1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 10432939) has the molecular formula C20H16N8O2S and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID10432939
Molecular FormulaC20H16N8O2S
Molecular Weight432.47 g/mol
Exact Mass432.11
IUPAC Name1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1
InChIInChI=1S/C20H16N8O2S/c1-31(29,30)14-7-5-13(6-8-14)9-25-27-19-15-10-26-28(20(15)24-12-23-19)17-4-2-3-16-18(17)22-11-21-16/h2-12H,1H3,(H,21,22)(H,23,24,27)/b25-9+
InChIKeyBTEDJGZRXQWYSZ-YCPBAFNGSA-N
XLogP2.54
TPSA130.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine (CID 10432939) is 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine is CS(=O)(=O)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1.
What is the InChIKey of 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BTEDJGZRXQWYSZ-YCPBAFNGSA-N. The full InChI is InChI=1S/C20H16N8O2S/c1-31(29,30)14-7-5-13(6-8-14)9-25-27-19-15-10-26-28(20(15)24-12-23-19)17-4-2-3-16-18(17)22-11-21-16/h2-12H,1H3,(H,21,22)(H,23,24,27)/b25-9+.
What are the key properties of 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 432.47 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 10432939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).