A1DAO
Summary
| Name: | (1R,3r)-3-{(3R)-3-[1-(5-chloro-4-{[(1R)-1-(2,4-dichlorophenyl)ethyl]amino}-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl}-1-methylcyclobutane-1-carboxylic acid |
| Formula: | C27 H34 Cl3 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 566.95 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,3r)-3-{(3R)-3-[1-(5-chloro-4-{[(1R)-1-(2,4-dichlorophenyl)ethyl]amino}-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl}-1-methylcyclobutane-1-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 3-[(3~{R})-3-[1-[5-chloranyl-4-[[(1~{R})-1-(2,4-dichlorophenyl)ethyl]amino]-6-methyl-pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methyl-cyclobutane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1ccc(c(Cl)c1)C(C)Nc1nc(nc(C)c1Cl)N1CC(C1)C1CCCN(C1)C1CC(C)(C1)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C27H34Cl3N5O2/c1-15(21-7-6-19(28)9-22(21)29)31-24-23(30)16(2)32-26(33-24)35-13-18(14-35)17-5-4-8-34(12-17)20-10-27(3,11-20)25(36)37/h6-7,9,15,17-18,20H,4-5,8,10-14H2,1-3H3,(H,36,37)(H,31,32,33)/t15-,17+,20-,27-/m1/s1 |
| InChIKey | InChI | 1.06 | ANPSFQZLPNWKHR-BPZFHHOVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Nc1nc(nc(C)c1Cl)N2C[C@@H](C2)[C@H]3CCCN(C3)[C@H]4C[C@@](C)(C4)C(O)=O)c5ccc(Cl)cc5Cl |
| SMILES | CACTVS | 3.385 | C[CH](Nc1nc(nc(C)c1Cl)N2C[CH](C2)[CH]3CCCN(C3)[CH]4C[C](C)(C4)C(O)=O)c5ccc(Cl)cc5Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(nc(n1)N2CC(C2)[C@H]3CCCN(C3)C4CC(C4)(C)C(=O)O)N[C@H](C)c5ccc(cc5Cl)Cl)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(nc(n1)N2CC(C2)C3CCCN(C3)C4CC(C4)(C)C(=O)O)NC(C)c5ccc(cc5Cl)Cl)Cl |
