2KC
Summary
| Name: | 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol |
| Formula: | C19 H23 Br N6 O |
| Formal charge: | 0 |
| Formula weight: | 431.33 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol |
| OpenEye OEToolkits | 1.7.6 | 3-[[5-[(4-azanyl-4-methyl-piperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromanyl-phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cc(cc(O)c1)Nc2ncnn3ccc(c23)CN4CCC(N)(C)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C19H23BrN6O/c1-19(21)3-6-25(7-4-19)11-13-2-5-26-17(13)18(22-12-23-26)24-15-8-14(20)9-16(27)10-15/h2,5,8-10,12,27H,3-4,6-7,11,21H2,1H3,(H,22,23,24) |
| InChIKey | InChI | 1.03 | DBMRETDBROLHGL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(N)CCN(CC1)Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23 |
| SMILES | CACTVS | 3.385 | CC1(N)CCN(CC1)Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(CCN(CC1)Cc2ccn3c2c(ncn3)Nc4cc(cc(c4)Br)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(CCN(CC1)Cc2ccn3c2c(ncn3)Nc4cc(cc(c4)Br)O)N |
