[4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
Formula:C29H32N5O2ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone is not a drug-like molecule.
| MolName | [4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone |
| MolecularFormula | C29H32N5O2ClS |
| Smiles | O=C(c1ccc(CSc2nc(N3CCN(C/C=C/c4ccccc4)CC3)cc(Cl)n2)cc1)N1CCOCC1 |
| InChI | InChI=1S/C29H32ClN5O2S/c30-26-21-27(34-15-13-33(14-16-34)12-4-7-23-5-2-1-3-6-23)32-29(31-26)38-22-24-8-10-25(11-9-24)28(36)35-17-19-37-20-18-35/h1-11,21H,12-20,22H2 |
| InChIK | RGMRMJAPSQBXFE-UHFFFAOYSA-N |
| TotalMolweight | 550.125 |
| Molweight | 550.125 |
| MonoisotopicMass | 549.196522 |
| CLogP | 4.9867 |
| CLogS | -4.989 |
| H Acceptors | 7 |
| TotalSurfaceArea | 418.96 |
| Relative PSA | 0.17453 |
| PolarSurfaceArea | 87.1 |
| Druglikeness | 6.3439 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65789 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 13 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone | 2 - [4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
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