2-{[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethan-1-one
Chemical Structure Depiction of
2-{[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethan-1-one
2-{[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethan-1-one
Compound characteristics
| Compound ID: | K898-0796 |
| Compound Name: | 2-{[5-(3-chloro-2-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethan-1-one |
| Molecular Weight: | 444.98 |
| Molecular Formula: | C21 H25 Cl N6 O S |
| Smiles: | CC1CCN(CC1)C(CSC1=Nc2c(C(=N)N1c1cccc(c1C)[Cl])c(C)n[nH]2)=O |
| Stereo: | ACHIRAL |
| logP: | 3.4457 |
| logD: | -0.6187 |
| logSw: | -4.0657 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 68.86 |
| InChI Key: | QBDBNXIUOYJOFC-UHFFFAOYSA-N |