5-fluoro-4-morpholin-4-yl-N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyrimidin-2-amine
Formula:C19H22N7O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-fluoro-4-morpholin-4-yl-N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyrimidin-2-amine is a drug-like molecule.
| MolName | 5-fluoro-4-morpholin-4-yl-N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyrimidin-2-amine |
| MolecularFormula | C19H22N7O3F |
| Smiles | [O-][N+](c(cc1)cc(/C=N\Nc(nc2)nc(N3CCOCC3)c2F)c1N1CCCC1)=O |
| InChI | InChI=1S/C19H22FN7O3/c20-16-13-21-19(23-18(16)26-7-9-30-10-8-26)24-22-12-14-11-15(27(28)29)3-4-17(14)25-5-1-2-6-25/h3-4,11-13H,1-2,5-10H2,(H,21,23,24) |
| InChIK | KYRQOSGNCDYILQ-UHFFFAOYSA-N |
| TotalMolweight | 415.428 |
| Molweight | 415.428 |
| MonoisotopicMass | 415.176816 |
| CLogP | 2.997 |
| CLogS | -4.54 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 310.46 |
| Relative PSA | 0.29772 |
| PolarSurfaceArea | 111.7 |
| Druglikeness | -3.4192 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 5-fluoro-4-morpholin-4-yl-N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyrimidin-2-amine | 2 - 5-fluoro-4-morpholin-4-yl-N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyrimidin-2-amine
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