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

C19H13FN8 — CID 10248678

IUPAC1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1
InChIInChI=1S/C19H13FN8/c20-13-6-4-12(5-7-13)8-25-27-18-14-9-26-28(19(14)24-11-23-18)16-3-1-2-15-17(16)22-10-21-15/h1-11H,(H,21,22)(H,23,24,27)/b25-8+
InChIKeyZFIMJZNGNMRTHA-ZNLRHDTNSA-N
MW372.37 g/mol
LogP3.28
Rot. Bonds4

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

1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 10248678) has the molecular formula C19H13FN8 and a molecular weight of 372.37 g/mol. Its IUPAC name is 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID10248678
Molecular FormulaC19H13FN8
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1
InChIInChI=1S/C19H13FN8/c20-13-6-4-12(5-7-13)8-25-27-18-14-9-26-28(19(14)24-11-23-18)16-3-1-2-15-17(16)22-10-21-15/h1-11H,(H,21,22)(H,23,24,27)/b25-8+
InChIKeyZFIMJZNGNMRTHA-ZNLRHDTNSA-N
XLogP3.28
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine (CID 10248678) is 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine is Fc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1.
What is the InChIKey of 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZFIMJZNGNMRTHA-ZNLRHDTNSA-N. The full InChI is InChI=1S/C19H13FN8/c20-13-6-4-12(5-7-13)8-25-27-18-14-9-26-28(19(14)24-11-23-18)16-3-1-2-15-17(16)22-10-21-15/h1-11H,(H,21,22)(H,23,24,27)/b25-8+.
What are the key properties of 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 372.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-4-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 10248678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).