4T6
Summary
| Name: | N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine |
| Formula: | C18 H17 Cl N8 |
| Formal charge: | 0 |
| Formula weight: | 380.834 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 1.9.2 | N2-[(4-chloranyl-3H-benzimidazol-5-yl)methyl]-N4-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21ncnc1ccc(c2Cl)CNc3nccc(n3)Nc5cc(C4CC4)nn5 |
| InChI | InChI | 1.03 | InChI=1S/C18H17ClN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27) |
| InChIKey | InChI | 1.03 | DYLHVDVCWIEYSA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1c(CNc2nccc(Nc3cc([nH]n3)C4CC4)n2)ccc5nc[nH]c15 |
| SMILES | CACTVS | 3.385 | Clc1c(CNc2nccc(Nc3cc([nH]n3)C4CC4)n2)ccc5nc[nH]c15 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(c(c1CNc3nccc(n3)Nc4cc([nH]n4)C5CC5)Cl)[nH]cn2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(c(c1CNc3nccc(n3)Nc4cc([nH]n4)C5CC5)Cl)[nH]cn2 |
