A1ICO
Summary
| Name: | 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one |
| Formula: | C34 H37 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 623.768 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H37N7O3S/c1-38-15-9-27-31(38)37-23-41(33(27)43)22-34(44)11-17-40(18-12-34)32(42)26-10-16-39(20-28(26)24-5-3-2-4-6-24)21-30-36-19-29(45-30)25-7-13-35-14-8-25/h2-9,13-15,19,23,26,28,44H,10-12,16-18,20-22H2,1H3/t26-,28+/m1/s1 |
| InChIKey | InChI | 1.06 | RRXAAUXUWASHNO-IAPPQJPRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6sc(cn6)c7ccncc7)C=Nc12 |
| SMILES | CACTVS | 3.385 | Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[CH]4CCN(C[CH]4c5ccccc5)Cc6sc(cn6)c7ccncc7)C=Nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6ncc(s6)c7ccncc7)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)C4CCN(CC4c5ccccc5)Cc6ncc(s6)c7ccncc7)O |
