A1APF
Summary
| Name: | (5P)-2-amino-5-(1-methyl-1H-pyrazol-4-yl)-N-{(1R,2S)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide |
| Formula: | C37 H45 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 635.798 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5P)-2-amino-5-(1-methyl-1H-pyrazol-4-yl)-N-{(1R,2S)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-5-(1-methylpyrazol-4-yl)-~{N}-[(1~{S},2~{S})-2-[[4-[4-[2-[4-(2-oxidanylideneethyl)piperazin-1-yl]propan-2-yl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1cc(cn1)c1cnc(N)c(c1)C(=O)NC1CCCC1OCc1ccc(cc1)c1ccc(cc1)C(C)(C)N1CCN(CC=O)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C37H45N7O3/c1-37(2,44-17-15-43(16-18-44)19-20-45)31-13-11-28(12-14-31)27-9-7-26(8-10-27)25-47-34-6-4-5-33(34)41-36(46)32-21-29(22-39-35(32)38)30-23-40-42(3)24-30/h7-14,20-24,33-34H,4-6,15-19,25H2,1-3H3,(H2,38,39)(H,41,46)/t33-,34+/m1/s1 |
| InChIKey | InChI | 1.06 | YAMLXCAIPJCCJF-NOCHOARKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2cnc(N)c(c2)C(=O)N[C@H]3CCC[C@@H]3OCc4ccc(cc4)c5ccc(cc5)C(C)(C)N6CCN(CC6)CC=O |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2cnc(N)c(c2)C(=O)N[CH]3CCC[CH]3OCc4ccc(cc4)c5ccc(cc5)C(C)(C)N6CCN(CC6)CC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(c1ccc(cc1)c2ccc(cc2)CO[C@H]3CCC[C@@H]3NC(=O)c4cc(cnc4N)c5cnn(c5)C)N6CCN(CC6)CC=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(c1ccc(cc1)c2ccc(cc2)COC3CCCC3NC(=O)c4cc(cnc4N)c5cnn(c5)C)N6CCN(CC6)CC=O |
