1RQ
Summary
| Name: | cyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1H-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl]methanone |
| Formula: | C30 H28 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 504.582 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | cyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1H-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl]methanone |
| OpenEye OEToolkits | 1.7.6 | cyclopropyl-[(3R)-3-[[4-(2-naphthalen-2-yl-6-oxidanyl-benzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N6CCCC(Nc5nc(n3c4cc(O)ccc4nc3c2cc1ccccc1cc2)ccn5)C6)C7CC7 |
| InChI | InChI | 1.03 | InChI=1S/C30H28N6O2/c37-24-11-12-25-26(17-24)36(28(33-25)22-10-7-19-4-1-2-5-21(19)16-22)27-13-14-31-30(34-27)32-23-6-3-15-35(18-23)29(38)20-8-9-20/h1-2,4-5,7,10-14,16-17,20,23,37H,3,6,8-9,15,18H2,(H,31,32,34)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | GQWKCVUFYCHSLR-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Oc1ccc2nc(n(c3ccnc(N[C@@H]4CCCN(C4)C(=O)C5CC5)n3)c2c1)c6ccc7ccccc7c6 |
| SMILES | CACTVS | 3.370 | Oc1ccc2nc(n(c3ccnc(N[CH]4CCCN(C4)C(=O)C5CC5)n3)c2c1)c6ccc7ccccc7c6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2cc(ccc2c1)c3nc4ccc(cc4n3c5ccnc(n5)N[C@@H]6CCCN(C6)C(=O)C7CC7)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2cc(ccc2c1)c3nc4ccc(cc4n3c5ccnc(n5)NC6CCCN(C6)C(=O)C7CC7)O |
