(E)-2-(morpholine-4-carbonyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
Formula:C26H26N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(morpholine-4-carbonyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(morpholine-4-carbonyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile |
| MolecularFormula | C26H26N6O3 |
| Smiles | N#C/C(/C(N1CCOCC1)=O)=C\C1=C(N(CC2)CCN2c2ccccc2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C26H26N6O3/c27-19-20(25(33)31-14-16-35-17-15-31)18-22-24(28-23-8-4-5-9-32(23)26(22)34)30-12-10-29(11-13-30)21-6-2-1-3-7-21/h1-9,18H,10-17H2 |
| InChIK | ALEYDWCOEOVOKC-UHFFFAOYSA-N |
| TotalMolweight | 470.531 |
| Molweight | 470.531 |
| MonoisotopicMass | 470.206639 |
| CLogP | 1.2229 |
| CLogS | -3.334 |
| H Acceptors | 9 |
| TotalSurfaceArea | 361.35 |
| Relative PSA | 0.20852 |
| PolarSurfaceArea | 92.48 |
| Druglikeness | 1.7667 |
| 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 | 9 |
| Electronegative Atoms | 9 |
| 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 |
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1 - (E)-2-(morpholine-4-carbonyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile | 2 - (E)-2-(morpholine-4-carbonyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
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