(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
Formula:C27H28N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide |
| MolecularFormula | C27H28N6O3 |
| Smiles | N#C/C(/C(NCC1OCCC1)=O)=C\C1=C(N(CC2)CCN2c2ccccc2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C27H28N6O3/c28-18-20(26(34)29-19-22-9-6-16-36-22)17-23-25(30-24-10-4-5-11-33(24)27(23)35)32-14-12-31(13-15-32)21-7-2-1-3-8-21/h1-5,7-8,10-11,17,22H,6,9,12-16,19H2,(H,29,34)/t22-/m1/s1 |
| InChIK | HFHNPYZKVIHTBC-JOCHJYFZSA-N |
| TotalMolweight | 484.558 |
| Molweight | 484.558 |
| MonoisotopicMass | 484.222289 |
| CLogP | 1.2872 |
| CLogS | -4.314 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 375.01 |
| Relative PSA | 0.22202 |
| PolarSurfaceArea | 101.27 |
| Druglikeness | 1.4574 |
| 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 | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide | 2 - (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
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