1N3
Summary
| Name: | 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide |
| Formula: | C21 H25 Br N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 473.366 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide |
| OpenEye OEToolkits | 1.7.6 | 1-(aminomethyl)-N-[3-[[6-bromanyl-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclopropane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCNc3c(Br)cnc2c3nc(c1ccc(OC)cc1)n2)C4(CN)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C21H25BrN6O2/c1-30-14-5-3-13(4-6-14)18-27-17-16(15(22)11-26-19(17)28-18)24-9-2-10-25-20(29)21(12-23)7-8-21/h3-6,11H,2,7-10,12,23H2,1H3,(H,25,29)(H2,24,26,27,28) |
| InChIKey | InChI | 1.03 | XUELBKVSGYWSKD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(cc1)c2[nH]c3ncc(Br)c(NCCCNC(=O)C4(CN)CC4)c3n2 |
| SMILES | CACTVS | 3.370 | COc1ccc(cc1)c2[nH]c3ncc(Br)c(NCCCNC(=O)C4(CN)CC4)c3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1)c2[nH]c3c(n2)c(c(cn3)Br)NCCCNC(=O)C4(CC4)CN |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1)c2[nH]c3c(n2)c(c(cn3)Br)NCCCNC(=O)C4(CC4)CN |
