06M
Summary
| Name: | 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one |
| Formula: | C26 H25 N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 499.587 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one |
| OpenEye OEToolkits | 2.0.7 | 6-but-3-enyl-4-[6-[1-(methylsulfonimidoyl)cyclopropyl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1~{H}-pyrrolo[2,3-c]pyridin-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CS(=N)(=O)C1(CC1)c1cc(nc(n1)c1ccnc2[NH]ccc21)C1=CN(CCC=C)C(=O)c2[NH]ccc12 |
| InChI | InChI | 1.03 | InChI=1S/C26H25N7O2S/c1-3-4-13-33-15-19(16-5-10-28-22(16)25(33)34)20-14-21(26(8-9-26)36(2,27)35)32-24(31-20)18-7-12-30-23-17(18)6-11-29-23/h3,5-7,10-12,14-15,27-28H,1,4,8-9,13H2,2H3,(H,29,30)/t36-/m1/s1 |
| InChIKey | InChI | 1.03 | NMVFVIXUIFRHAI-PSXMRANNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S@@](=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4[nH]ccc34)C5=CN(CCC=C)C(=O)c6[nH]ccc56 |
| SMILES | CACTVS | 3.385 | C[S](=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4[nH]ccc34)C5=CN(CCC=C)C(=O)c6[nH]ccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5=CN(C(=O)c6c5cc[nH]6)CCC=C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=N)(=O)C1(CC1)c2cc(nc(n2)c3ccnc4c3cc[nH]4)C5=CN(C(=O)c6c5cc[nH]6)CCC=C |
