E1J
Summary
| Name: | N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide |
| Formula: | C21 H30 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 414.501 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[3-[[7-(2-azanylethoxy)-6-methoxy-2-pyrrolidin-1-yl-quinazolin-4-yl]amino]propyl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21c(cc(c(c1)OCCN)OC)c(NCCCNC([C@H]=C)=O)nc(n2)N3CCCC3 |
| InChI | InChI | 1.03 | InChI=1S/C21H30N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h3,13-14H,1,4-12,22H2,2H3,(H,23,28)(H,24,25,26) |
| InChIKey | InChI | 1.03 | WNUZMICKSFVTAC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2c(NCCCNC(=O)C=C)nc(nc2cc1OCCN)N3CCCC3 |
| SMILES | CACTVS | 3.385 | COc1cc2c(NCCCNC(=O)C=C)nc(nc2cc1OCCN)N3CCCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C=C)N3CCCC3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C=C)N3CCCC3 |
