N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
Formula:C22H24N7O2I
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine |
| MolecularFormula | C22H24N7O2I |
| Smiles | Ic(cc1)ccc1-c1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCCC3)n2)o1 |
| InChI | InChI=1S/C22H24IN7O2/c23-17-5-3-16(4-6-17)19-8-7-18(32-19)15-24-28-20-25-21(29-9-1-2-10-29)27-22(26-20)30-11-13-31-14-12-30/h3-8,15H,1-2,9-14H2,(H,25,26,27,28) |
| InChIK | MNTBNRZIFXMMFT-UHFFFAOYSA-N |
| TotalMolweight | 545.38 |
| Molweight | 545.38 |
| MonoisotopicMass | 545.103621 |
| CLogP | 5.7985 |
| CLogS | -6.636 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 354.93 |
| Relative PSA | 0.24537 |
| PolarSurfaceArea | 91.91 |
| Druglikeness | 5.2137 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine | 2 - N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
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