DQ1
Summary
| Name: | ethyl 4-(5-{[(2,4-diaminoquinazolin-6-yl)methyl]amino}-2-methoxyphenoxy)butanoate |
| Formula: | C22 H27 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 425.481 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | ethyl 4-[5-[[2,4-bis(azanyl)quinazolin-6-yl]methylamino]-2-methoxy-phenoxy]butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC |
| SMILES | CACTVS | 3.352 | CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCOC(=O)CCCOc1cc(ccc1OC)NCc2ccc3c(c2)c(nc(n3)N)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCOC(=O)CCCOc1cc(ccc1OC)NCc2ccc3c(c2)c(nc(n3)N)N |
| InChI | InChI | 1.03 | InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27) |
| InChIKey | InChI | 1.03 | YUHXPHNBJFUHSN-UHFFFAOYSA-N |
