2-amino-4-(cyanomethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyridine-3,5-dicarbonitrile
Formula:C22H21N7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-amino-4-(cyanomethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyridine-3,5-dicarbonitrile is a drug-like molecule.
| MolName | 2-amino-4-(cyanomethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyridine-3,5-dicarbonitrile |
| MolecularFormula | C22H21N7 |
| Smiles | Nc(c(C#N)c1CC#N)nc(N2CCN(C/C=C/c3ccccc3)CC2)c1C#N |
| InChI | InChI=1S/C22H21N7/c23-9-8-18-19(15-24)21(26)27-22(20(18)16-25)29-13-11-28(12-14-29)10-4-7-17-5-2-1-3-6-17/h1-7H,8,10-14H2,(H2,26,27) |
| InChIK | DFDUPTBCGKNUKR-UHFFFAOYSA-N |
| TotalMolweight | 383.458 |
| Molweight | 383.458 |
| MonoisotopicMass | 383.185843 |
| CLogP | 2.3182 |
| CLogS | -5.589 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 321.59 |
| Relative PSA | 0.23017 |
| PolarSurfaceArea | 116.76 |
| Druglikeness | -1.2922 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 2-amino-4-(cyanomethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyridine-3,5-dicarbonitrile | 2 - 2-amino-4-(cyanomethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyridine-3,5-dicarbonitrile
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