3NV
Summary
| Name: | 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine |
| Synonyms: | 4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine |
| Formula: | C19 H23 Cl N8 |
| Formal charge: | 0 |
| Formula weight: | 398.893 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[5-chloro-3-(propan-2-yl)-1H-pyrazol-4-yl]-N-[5-(piperazin-1-yl)pyridin-2-yl]pyrimidin-2-amine |
| OpenEye OEToolkits | 1.7.0 | 4-(5-chloro-3-propan-2-yl-1H-pyrazol-4-yl)-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc4c(c1nc(ncc1)Nc3ncc(N2CCNCC2)cc3)c(nn4)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4CCNCC4)n2 |
| SMILES | CACTVS | 3.370 | CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4CCNCC4)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)c1c(c([nH]n1)Cl)c2ccnc(n2)Nc3ccc(cn3)N4CCNCC4 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)c1c(c([nH]n1)Cl)c2ccnc(n2)Nc3ccc(cn3)N4CCNCC4 |
| InChI | InChI | 1.03 | InChI=1S/C19H23ClN8/c1-12(2)17-16(18(20)27-26-17)14-5-6-22-19(24-14)25-15-4-3-13(11-23-15)28-9-7-21-8-10-28/h3-6,11-12,21H,7-10H2,1-2H3,(H,26,27)(H,22,23,24,25) |
| InChIKey | InChI | 1.03 | ZGJLAVYYTJNBMN-UHFFFAOYSA-N |
