(E)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
Formula:C27H28N6O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile |
| MolecularFormula | C27H28N6O2 |
| Smiles | N#C/C(/C(N1CCCCC1)=O)=C\C1=C(N(CC2)CCN2c2ccccc2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C27H28N6O2/c28-20-21(26(34)32-12-6-2-7-13-32)19-23-25(29-24-11-5-8-14-33(24)27(23)35)31-17-15-30(16-18-31)22-9-3-1-4-10-22/h1,3-5,8-11,14,19H,2,6-7,12-13,15-18H2 |
| InChIK | ARTWHXRNPLCDLF-UHFFFAOYSA-N |
| TotalMolweight | 468.559 |
| Molweight | 468.559 |
| MonoisotopicMass | 468.227374 |
| CLogP | 2.3869 |
| CLogS | -4.223 |
| H Acceptors | 8 |
| TotalSurfaceArea | 365.11 |
| Relative PSA | 0.17899 |
| PolarSurfaceArea | 83.25 |
| Druglikeness | 0.543 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile | 2 - (E)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off