70I
Summary
| Name: | 1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one |
| Formula: | C29 H28 Cl2 F N11 O2 |
| Formal charge: | 0 |
| Formula weight: | 652.51 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H28Cl2FN11O2/c30-21-10-19(11-22(31)27(21)45-20-3-5-43-24(12-20)35-17-37-43)38-28-26-23(34-16-36-28)13-33-29(39-26)42-8-6-41(7-9-42)25(44)2-1-4-40-14-18(32)15-40/h3,5,10-13,16-18H,1-2,4,6-9,14-15H2,(H,34,36,38) |
| InChIKey | InChI | 1.03 | INUHBCAMHFOBPF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC1CN(CCCC(=O)N2CCN(CC2)c3ncc4ncnc(Nc5cc(Cl)c(Oc6ccn7ncnc7c6)c(Cl)c5)c4n3)C1 |
| SMILES | CACTVS | 3.385 | FC1CN(CCCC(=O)N2CCN(CC2)c3ncc4ncnc(Nc5cc(Cl)c(Oc6ccn7ncnc7c6)c(Cl)c5)c4n3)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cn2c(cc1Oc3c(cc(cc3Cl)Nc4c5c(cnc(n5)N6CCN(CC6)C(=O)CCCN7CC(C7)F)ncn4)Cl)ncn2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cn2c(cc1Oc3c(cc(cc3Cl)Nc4c5c(cnc(n5)N6CCN(CC6)C(=O)CCCN7CC(C7)F)ncn4)Cl)ncn2 |
