1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[3,4-d]pyrimidine
Formula:C24H25N6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[3,4-d]pyrimidine is a drug-like molecule.
| MolName | 1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[3,4-d]pyrimidine |
| MolecularFormula | C24H25N6 |
| Smiles | C(/C=C/c1ccccc1)[NH+](CC1)CCN1c1ncnc2c1cnn2-c1ccccc1 |
| InChI | InChI=1S/C24H24N6/c1-3-8-20(9-4-1)10-7-13-28-14-16-29(17-15-28)23-22-18-27-30(24(22)26-19-25-23)21-11-5-2-6-12-21/h1-12,18-19H,13-17H2/p+1 |
| InChIK | KDHZTZSKBYULCZ-UHFFFAOYSA-O |
| TotalMolweight | 397.505 |
| Molweight | 397.505 |
| MonoisotopicMass | 397.214069 |
| CLogP | 1.0644 |
| CLogS | -4.663 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 329.3 |
| Relative PSA | 0.185 |
| PolarSurfaceArea | 51.28 |
| Druglikeness | 4.4715 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[3,4-d]pyrimidine | 2 - 1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]pyrazolo[3,4-d]pyrimidine
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