2-{[5-(5-chloro-2-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(pyrrolidin-1-yl)butan-1-one
Chemical Structure Depiction of
2-{[5-(5-chloro-2-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(pyrrolidin-1-yl)butan-1-one
2-{[5-(5-chloro-2-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(pyrrolidin-1-yl)butan-1-one
Compound characteristics
| Compound ID: | K898-0148 |
| Compound Name: | 2-{[5-(5-chloro-2-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(pyrrolidin-1-yl)butan-1-one |
| Molecular Weight: | 444.98 |
| Molecular Formula: | C21 H25 Cl N6 O S |
| Smiles: | CCC(C(N1CCCC1)=O)SC1=Nc2c(C(=N)N1c1cc(ccc1C)[Cl])c(C)n[nH]2 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.0464 |
| logD: | -0.319 |
| logSw: | -4.6331 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 69.754 |
| InChI Key: | DICGCYHNESKMFX-INIZCTEOSA-N |