A1ICX
Summary
| Name: | 3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one |
| Formula: | C36 H38 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 666.789 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C36H38N6O5S/c1-39-16-11-27-32(39)38-23-42(34(27)44)22-36(46)13-18-40(19-14-36)33(43)25-12-17-41(21-28(25)24-6-4-3-5-7-24)35(45)31-9-8-30(48-31)26-10-15-37-20-29(26)47-2/h3-11,15-16,20,23,25,28,46H,12-14,17-19,21-22H2,1-2H3/t25-,28+/m1/s1 |
| InChIKey | InChI | 1.06 | YORMIOZUKCOGFP-NAKRPHOHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cnccc1c2sc(cc2)C(=O)N3CC[C@H]([C@@H](C3)c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C)ccc7C6=O |
| SMILES | CACTVS | 3.385 | COc1cnccc1c2sc(cc2)C(=O)N3CC[CH]([CH](C3)c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C)ccc7C6=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)C(=O)c6ccc(s6)c7ccncc7OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)C4CCN(CC4c5ccccc5)C(=O)c6ccc(s6)c7ccncc7OC)O |
