MK9
Summary
Name: | N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide |
Formula: | C32 H39 Cl2 N7 O4 |
Formal charge: | 0 |
Formula weight: | 656.603 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide |
OpenEye OEToolkits | 2.0.6 | ~{N}-[3-[[3-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-7-[4-(diethylamino)butylamino]-2-oxidanylidene-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1c(c(c(cc1OC)OC)Cl)N2C(N(c3c(C2)cnc(NCCCCN(CC)CC)n3)Cc4cc(ccc4)NC(\C=C)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C32H39Cl2N7O4/c1-6-26(42)37-23-13-11-12-21(16-23)19-41-30-22(18-36-31(38-30)35-14-9-10-15-39(7-2)8-3)20-40(32(41)43)29-27(33)24(44-4)17-25(45-5)28(29)34/h6,11-13,16-18H,1,7-10,14-15,19-20H2,2-5H3,(H,37,42)(H,35,36,38) |
InChIKey | InChI | 1.03 | DNVFTXQYIYFQBW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl |
SMILES | CACTVS | 3.385 | CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCN(CC)CCCCNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)Cc4cccc(c4)NC(=O)C=C |
SMILES | OpenEye OEToolkits | 2.0.6 | CCN(CC)CCCCNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC)OC)Cl)Cc4cccc(c4)NC(=O)C=C |