A1I4K
Summary
| Name: | (3~{R})-~{N}-(cyclopropylmethyl)-1-[6-[3-[4-(5-cyclopropylpyridin-3-yl)-1,2,3-triazol-1-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine |
| Formula: | C27 H33 N7 O |
| Formal charge: | 0 |
| Formula weight: | 471.597 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-~{N}-(cyclopropylmethyl)-1-[6-[3-[4-(5-cyclopropylpyridin-3-yl)-1,2,3-triazol-1-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H33N7O/c1-2-23(29-11-19-3-4-19)15-33(9-1)24-7-8-26(30-14-24)27(17-35-18-27)34-16-25(31-32-34)22-10-21(12-28-13-22)20-5-6-20/h7-8,10,12-14,16,19-20,23,29H,1-6,9,11,15,17-18H2/t23-/m1/s1 |
| InChIKey | InChI | 1.06 | HJQNHYHQCJFQEL-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C1C[C@H](CN(C1)c2ccc(nc2)C3(COC3)n4cc(nn4)c5cncc(c5)C6CC6)NCC7CC7 |
| SMILES | CACTVS | 3.385 | C1C[CH](CN(C1)c2ccc(nc2)C3(COC3)n4cc(nn4)c5cncc(c5)C6CC6)NCC7CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1N2CCC[C@H](C2)NCC3CC3)C4(COC4)n5cc(nn5)c6cc(cnc6)C7CC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1N2CCCC(C2)NCC3CC3)C4(COC4)n5cc(nn5)c6cc(cnc6)C7CC7 |
