A1ICT
Summary
| Name: | 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyrimidin-5-ylthiophen-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-pyrimidin-5-ylthiophen-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/c1-38-13-9-28-31(38)37-23-41(33(28)43)21-34(44)11-15-40(16-12-34)32(42)27-10-14-39(20-29(27)24-5-3-2-4-6-24)19-26-7-8-30(45-26)25-17-35-22-36-18-25/h2-9,13,17-18,22-23,27,29,44H,10-12,14-16,19-21H2,1H3/t27-,29+/m1/s1 |
| InChIKey | InChI | 1.06 | NZZFXHIASCZNOO-PXJZQJOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6sc(cc6)c7cncnc7)C=Nc12 |
| SMILES | CACTVS | 3.385 | Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[CH]4CCN(C[CH]4c5ccccc5)Cc6sc(cc6)c7cncnc7)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)Cc6ccc(s6)c7cncnc7)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)C4CCN(CC4c5ccccc5)Cc6ccc(s6)c7cncnc7)O |
