5I1
Summary
| Name: | N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide |
| Formula: | C30 H34 Cl N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 560.09 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H34ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,8-9,11-14,17-18,22,32H,5-7,10,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | ZVKCKFIOVYZRHX-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45 |
| SMILES | CACTVS | 3.385 | CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCCC(C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl |
