| Pubchem ID | 135326991 |
|---|---|
| CAS | 84775-39-3 |
| IUPAC name | (2S)-1,1-difluoro-3-[[6-methyl-5-[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]amino]propan-2-ol |
| Synonyms | - |
| Categories | Not Categorized |
| SMILES | CC1=C(C2=C(C=C1)C(=CC=C2)NCC(C(F)F)O)OC3=C(C=CC=N3)C4=NC(=NC=C4)NC5CCCNC5 |
| InCheykey | InChI=1S/C28H30F2N6O2/c1-17-9-10-19-20(6-2-8-22(19)34-16-24(37)26(29)30)25(17)38-27-21(7-4-13-32-27)23-11-14-33-28(36-23)35-18-5-3-12-31-15-18/h2,4,6-11,13-14,18,24,26,31,34,37H,3,5,12,15-16H2,1H3,(H, 33,35,36)/t18-,24-/m0/s1 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 520.585 | 4 | 10 | 9 | 104.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate Absorption | Very Low Solubility | Weaker / Non binder | Undefined | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |