(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
Formula:C26H26N6O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide |
| MolecularFormula | C26H26N6O4S |
| Smiles | N#C/C(/C(NC(CC1)CS1(=O)=O)=O)=C\C1=C(N(CC2)CCN2c2ccccc2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C26H26N6O4S/c27-17-19(25(33)28-20-9-15-37(35,36)18-20)16-22-24(29-23-8-4-5-10-32(23)26(22)34)31-13-11-30(12-14-31)21-6-2-1-3-7-21/h1-8,10,16,20H,9,11-15,18H2,(H,28,33)/t20-/m1/s1 |
| InChIK | MMHVPXBBWLTFBW-HXUWFJFHSA-N |
| TotalMolweight | 518.596 |
| Molweight | 518.596 |
| MonoisotopicMass | 518.173624 |
| CLogP | 0.3511 |
| CLogS | -4.173 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 379.83 |
| Relative PSA | 0.26812 |
| PolarSurfaceArea | 134.56 |
| Druglikeness | 2.1586 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.48649 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide | 2 - (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
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