EUW
Summary
Name: | 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide |
Formula: | C28 H29 Cl N8 O4 |
Formal charge: | 0 |
Formula weight: | 577.034 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C28H29ClN8O4/c1-3-21(38)31-12-13-32-22-23(25(40)24(22)39)33-14-16-8-10-17(11-9-16)35-28-34-15-19(29)26(37-28)36-20-7-5-4-6-18(20)27(41)30-2/h4-11,15,32-33H,3,12-14H2,1-2H3,(H,30,41)(H,31,38)(H2,34,35,36,37) |
InChIKey | InChI | 1.03 | DZXHGBLWWMPIRK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)NCCNC1=C(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C(=O)C1=O |
SMILES | CACTVS | 3.385 | CCC(=O)NCCNC1=C(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C(=O)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)NCCNC1=C(C(=O)C1=O)NCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl |
SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NCCNC1=C(C(=O)C1=O)NCc2ccc(cc2)Nc3ncc(c(n3)Nc4ccccc4C(=O)NC)Cl |