0B0
Summary
| Name: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one |
| Formula: | C22 H26 N6 O |
| Formal charge: | 0 |
| Formula weight: | 390.481 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-3-phenylazanyl-1-[(3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(CCCN1C1CN(CCC1)c1ncnc2[NH]ccc21)Nc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C22H26N6O/c29-22-19(26-16-6-2-1-3-7-16)9-5-13-28(22)17-8-4-12-27(14-17)21-18-10-11-23-20(18)24-15-25-21/h1-3,6-7,10-11,15,17,19,26H,4-5,8-9,12-14H2,(H,23,24,25)/t17-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | BYRYLAFNCJLOIQ-IEBWSBKVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1[C@@H](CCCN1[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34)Nc5ccccc5 |
| SMILES | CACTVS | 3.385 | O=C1[CH](CCCN1[CH]2CCCN(C2)c3ncnc4[nH]ccc34)Nc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)N[C@@H]2CCCN(C2=O)[C@@H]3CCCN(C3)c4c5cc[nH]c5ncn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)NC2CCCN(C2=O)C3CCCN(C3)c4c5cc[nH]c5ncn4 |
