0JF
Summary
| Name: | (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide |
| Formula: | C27 H33 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 491.582 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-N-(4-methylbenzyl)-1-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}piperidine-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (3S)-N-[(4-methylphenyl)methyl]-1-[2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(cc1)C)C4CCCN(c2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3)C4 |
| InChI | InChI | 1.03 | InChI=1S/C27H33N5O4/c1-18-7-9-19(10-8-18)16-29-26(33)20-6-5-13-32(17-20)24-11-12-28-27(31-24)30-21-14-22(34-2)25(36-4)23(15-21)35-3/h7-12,14-15,20H,5-6,13,16-17H2,1-4H3,(H,29,33)(H,28,30,31)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | BAQAWVMHTOQJCI-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(Nc2nccc(n2)N3CCC[C@@H](C3)C(=O)NCc4ccc(C)cc4)cc(OC)c1OC |
| SMILES | CACTVS | 3.370 | COc1cc(Nc2nccc(n2)N3CCC[CH](C3)C(=O)NCc4ccc(C)cc4)cc(OC)c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)CNC(=O)[C@H]2CCCN(C2)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)CNC(=O)C2CCCN(C2)c3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC |
