A1JI8
Summary
| Name: | 4-[[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol |
| Formula: | C31 H42 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 530.704 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]amino]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H42N6O2/c1-30(2)10-14-36(15-11-30)21-25-8-9-26(27(38)18-25)33-22-31(39)12-16-37(17-13-31)29-19-28(34-23-35-29)32-20-24-6-4-3-5-7-24/h3-9,18-19,23,33,38-39H,10-17,20-22H2,1-2H3,(H,32,34,35) |
| InChIKey | InChI | 1.06 | LGMWZDAECPCPJC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(NCc5ccccc5)ncn4)c(O)c2 |
| SMILES | CACTVS | 3.385 | CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(NCc5ccccc5)ncn4)c(O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)Cc2ccc(c(c2)O)NCC3(CCN(CC3)c4cc(ncn4)NCc5ccccc5)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)Cc2ccc(c(c2)O)NCC3(CCN(CC3)c4cc(ncn4)NCc5ccccc5)O)C |
