OOV
Summary
| Name: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},~{N},4-trimethyl-pentanamide |
| Formula: | C32 H40 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 540.699 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]amino]-~{N},~{N},4-trimethyl-pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H40N6O2/c1-21(2)18-28(32(39)37(3)4)36-23-12-14-24(15-13-23)38-19-27(29-30(33)34-20-35-31(29)38)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,12-15,18H2,1-4H3,(H2,33,34,35)/t23-,24-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | KOBNNQXCSZBAFN-QONNDPFASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N[C@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(=O)N(C)C |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25)C(=O)N(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)C[C@@H](C(=O)N(C)C)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)CC(C(=O)N(C)C)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5 |
