V9W
Summary
| Name: | (3~{R})-3-[[5-[(4,4-dimethylpiperidin-1-yl)methyl]-1~{H}-benzimidazol-2-yl]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol |
| Formula: | C32 H41 N7 O |
| Formal charge: | 0 |
| Formula weight: | 539.714 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-3-[[5-[(4,4-dimethylpiperidin-1-yl)methyl]-1~{H}-benzimidazol-2-yl]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H41N7O/c1-31(2)12-15-38(16-13-31)21-25-9-10-26-27(17-25)37-29(36-26)19-32(40)11-6-14-39(22-32)30-18-28(34-23-35-30)33-20-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,40H,6,11-16,19-22H2,1-2H3,(H,36,37)(H,33,34,35)/t32-/m1/s1 |
| InChIKey | InChI | 1.03 | YTMRIXJBQMOKPZ-JGCGQSQUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)CCN(CC1)Cc2ccc3[nH]c(C[C@]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)nc3c2 |
| SMILES | CACTVS | 3.385 | CC1(C)CCN(CC1)Cc2ccc3[nH]c(C[C]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)nc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)Cc2ccc3c(c2)nc([nH]3)C[C@@]4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)Cc2ccc3c(c2)nc([nH]3)CC4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O)C |
