A1EB3
N-[5-[[4-[(5-cyanopyridin-2-yl)amino]cyclohexyl]-[(phenylmethyl)carbamoyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]propanamide
| Created: | 2024-09-19 |
| Last modified: | 2025-05-07 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 92 |
| Chiral Atom Count | 0 |
| Bond Count | 96 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | N-[5-[[4-[(5-cyanopyridin-2-yl)amino]cyclohexyl]-[(phenylmethyl)carbamoyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]propanamide |
| Synonyms | YJZ5118 |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[5-[[4-[(5-cyanopyridin-2-yl)amino]cyclohexyl]-[(phenylmethyl)carbamoyl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]propanamide |
| Formula | C36 H46 N8 O2 |
| Molecular Weight | 622.803 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(ccc1N2CC[CH](CC2)N(C)C)N([CH]3CC[CH](CC3)Nc4ccc(cn4)C#N)C(=O)NCc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(ccc1N2CCC(CC2)N(C)C)N(C3CCC(CC3)Nc4ccc(cn4)C#N)C(=O)NCc5ccccc5 |
| Canonical SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(ccc1N2CC[C@H](CC2)N(C)C)N([C@@H]3CC[C@H](CC3)Nc4ccc(cn4)C#N)C(=O)NCc5ccccc5 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(ccc1N2CCC(CC2)N(C)C)N(C3CCC(CC3)Nc4ccc(cn4)C#N)C(=O)NCc5ccccc5 |
| InChI | InChI | 1.06 | InChI=1S/C36H46N8O2/c1-4-35(45)41-32-22-31(15-16-33(32)43-20-18-29(19-21-43)42(2)3)44(36(46)39-24-26-8-6-5-7-9-26)30-13-11-28(12-14-30)40-34-17-10-27(23-37)25-38-34/h5-10,15-17,22,25,28-30H,4,11-14,18-21,24H2,1-3H3,(H,38,40)(H,39,46)(H,41,45)/t28-,30- |
| InChIKey | InChI | 1.06 | BEJXVXHICMPJRP-UNWRIRMBSA-N |
