OOQ
Summary
| Name: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate |
| Formula: | C30 H35 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 513.631 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H35N5O3/c1-19(2)16-26(30(36)37)34-21-10-12-22(13-11-21)35-17-25(27-28(31)32-18-33-29(27)35)20-8-14-24(15-9-20)38-23-6-4-3-5-7-23/h3-9,14-15,17-19,21-22,26,34H,10-13,16H2,1-2H3,(H,36,37)(H2,31,32,33)/t21-,22+,26-/m0/s1 |
| InChIKey | InChI | 1.03 | KUUPATHXUAIQFZ-VRUMLPLGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H]([NH2+][C@@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C([O-])=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]([NH2+][CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)C[C@@H](C(=O)[O-])[NH2+]C1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CC(C(=O)[O-])[NH2+]C1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5 |
