9JO
Summary
| Name: | N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide |
| Formula: | C33 H41 Cl N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 617.184 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[4-[3-(2-chlorophenyl)-7-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-2-oxidanylidene-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12nc(ncc1CN(C(N2C3CCC(CC3)NC(CC)=O)=O)c4ccccc4Cl)Nc5ccc(c(C)c5)N6CCN(C)CC6 |
| InChI | InChI | 1.03 | InChI=1S/C33H41ClN8O2/c1-4-30(43)36-24-9-12-26(13-10-24)42-31-23(21-41(33(42)44)29-8-6-5-7-27(29)34)20-35-32(38-31)37-25-11-14-28(22(2)19-25)40-17-15-39(3)16-18-40/h5-8,11,14,19-20,24,26H,4,9-10,12-13,15-18,21H2,1-3H3,(H,36,43)(H,35,37,38)/t24-,26- |
| InChIKey | InChI | 1.03 | WVLWGBZNXIVAKC-YOCNBXQISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N[C@@H]1CC[C@H](CC1)N2C(=O)N(Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6ccccc6Cl |
| SMILES | CACTVS | 3.385 | CCC(=O)N[CH]1CC[CH](CC1)N2C(=O)N(Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6ccccc6Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)NC1CCC(CC1)N2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)CN(C2=O)c6ccccc6Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NC1CCC(CC1)N2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)CN(C2=O)c6ccccc6Cl |
