OOO
Summary
| Name: | ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate |
| Formula: | C32 H39 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 541.684 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ethyl (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H39N5O3/c1-4-39-32(38)28(18-21(2)3)36-23-12-14-24(15-13-23)37-19-27(29-30(33)34-20-35-31(29)37)22-10-16-26(17-11-22)40-25-8-6-5-7-9-25/h5-11,16-17,19-21,23-24,28,36H,4,12-15,18H2,1-3H3,(H2,33,34,35)/t23-,24+,28-/m0/s1 |
| InChIKey | InChI | 1.03 | YPZOCKHNHHMXDI-JPYHZWLXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)[C@H](CC(C)C)N[C@H]1CC[C@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 |
| SMILES | CACTVS | 3.385 | CCOC(=O)[CH](CC(C)C)N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCOC(=O)[C@H](CC(C)C)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCOC(=O)C(CC(C)C)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5 |
