[4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
Formula:C31H34N5OClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is not a drug-like molecule.
| MolName | [4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone |
| MolecularFormula | C31H34N5OClS |
| Smiles | C=CCN(CC=C)c1cc(Cl)nc(SCc(cc2)ccc2C(N2CCN(C/C=C/c3ccccc3)CC2)=O)n1 |
| InChI | InChI=1S/C31H34ClN5OS/c1-3-16-36(17-4-2)29-23-28(32)33-31(34-29)39-24-26-12-14-27(15-13-26)30(38)37-21-19-35(20-22-37)18-8-11-25-9-6-5-7-10-25/h3-15,23H,1-2,16-22,24H2 |
| InChIK | NDKYTFUBFFDKCZ-UHFFFAOYSA-N |
| TotalMolweight | 560.164 |
| Molweight | 560.164 |
| MonoisotopicMass | 559.217257 |
| CLogP | 6.5645 |
| CLogS | -5.94 |
| H Acceptors | 6 |
| TotalSurfaceArea | 444.02 |
| Relative PSA | 0.14216 |
| PolarSurfaceArea | 77.87 |
| Druglikeness | 5.6473 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.64103 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 12 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 10 |
| Symmetricatoms | 9 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone | 2 - [4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
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