YY6
Summary
| Name: | 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one |
| Formula: | C30 H39 Cl2 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 632.581 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one |
| OpenEye OEToolkits | 2.0.6 | 3-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-7-(cyclohexylamino)-1-[(3~{S})-1-[(~{E})-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-4~{H}-pyrimido[4,5-d]pyrimidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1cc(OC)c(Cl)c(c1Cl)N4Cc3cnc(NC2CCCCC2)nc3N(C4=O)C5CCN(C5)C([C@H]=CCN(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C30H39Cl2N7O4/c1-36(2)13-8-11-24(40)37-14-12-21(18-37)39-28-19(16-33-29(35-28)34-20-9-6-5-7-10-20)17-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h8,11,15-16,20-21H,5-7,9-10,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | DAHHYLCBKDFNAT-MAIVGLDJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N([C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C2=O)c1Cl |
| SMILES | CACTVS | 3.385 | COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=O)c1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C)C/C=C/C(=O)N1CC[C@@H](C1)N2c3c(cnc(n3)NC4CCCCC4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN(C)CC=CC(=O)N1CCC(C1)N2c3c(cnc(n3)NC4CCCCC4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl |
