(E)-2-cyano-N-cyclohexyl-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
Formula:C28H30N6O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-cyclohexyl-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-cyclohexyl-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide |
| MolecularFormula | C28H30N6O2 |
| Smiles | N#C/C(/C(NC1CCCCC1)=O)=C\C1=C(N(CC2)CCN2c2ccccc2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C28H30N6O2/c29-20-21(27(35)30-22-9-3-1-4-10-22)19-24-26(31-25-13-7-8-14-34(25)28(24)36)33-17-15-32(16-18-33)23-11-5-2-6-12-23/h2,5-8,11-14,19,22H,1,3-4,9-10,15-18H2,(H,30,35) |
| InChIK | MMSKIFCVNZRUGY-UHFFFAOYSA-N |
| TotalMolweight | 482.586 |
| Molweight | 482.586 |
| MonoisotopicMass | 482.243024 |
| CLogP | 2.5431 |
| CLogS | -5.203 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 378.77 |
| Relative PSA | 0.19342 |
| PolarSurfaceArea | 92.04 |
| Druglikeness | -1.5098 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-N-cyclohexyl-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide | 2 - (E)-2-cyano-N-cyclohexyl-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off