2-N-[(Z)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
Formula:C21H21N7ClF
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-N-[(Z)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
| MolName | 2-N-[(Z)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine |
| MolecularFormula | C21H21N7ClF |
| Smiles | Fc(cc1)ccc1Nc1nc(N/N=C\c(cccc2)c2Cl)nc(N2CCCCC2)n1 |
| InChI | InChI=1S/C21H21ClFN7/c22-18-7-3-2-6-15(18)14-24-29-20-26-19(25-17-10-8-16(23)9-11-17)27-21(28-20)30-12-4-1-5-13-30/h2-3,6-11,14H,1,4-5,12-13H2,(H2,25,26,27,28,29) |
| InChIK | UNEMMXMXRGKFRM-UHFFFAOYSA-N |
| TotalMolweight | 425.898 |
| Molweight | 425.898 |
| MonoisotopicMass | 425.153098 |
| CLogP | 7.3327 |
| CLogS | -6.955 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 324.11 |
| Relative PSA | 0.21872 |
| PolarSurfaceArea | 78.33 |
| Druglikeness | 1.6048 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - 2-N-[(Z)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine | 2 - 2-N-[(Z)-(2-chlorophenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
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