A1EX4
Summary
| Name: | 6-[4-[[4-azanyl-1-[7-[bis(fluoranyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]phenyl]-2,3-dihydroisoindol-1-one |
| Formula: | C27 H26 F2 N6 O |
| Formal charge: | 0 |
| Formula weight: | 488.532 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-[4-[[4-azanyl-1-[7-[bis(fluoranyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]phenyl]-2,3-dihydroisoindol-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H26F2N6O/c28-26(29)35-10-7-21-23(32-16-33-24(21)35)34-11-8-27(30,9-12-34)14-17-1-3-18(4-2-17)19-5-6-20-15-31-25(36)22(20)13-19/h1-7,10,13,16,26H,8-9,11-12,14-15,30H2,(H,31,36) |
| InChIKey | InChI | 1.06 | HQSVELHDBFWNEK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1(CCN(CC1)c2ncnc3n(ccc23)C(F)F)Cc4ccc(cc4)c5ccc6CNC(=O)c6c5 |
| SMILES | CACTVS | 3.385 | NC1(CCN(CC1)c2ncnc3n(ccc23)C(F)F)Cc4ccc(cc4)c5ccc6CNC(=O)c6c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC2(CCN(CC2)c3c4ccn(c4ncn3)C(F)F)N)c5ccc6c(c5)C(=O)NC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC2(CCN(CC2)c3c4ccn(c4ncn3)C(F)F)N)c5ccc6c(c5)C(=O)NC6 |
