KE7
4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
| Created: | 2018-11-28 |
| Last modified: | 2019-05-15 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 67 |
| Chiral Atom Count | 1 |
| Bond Count | 70 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | 4-({5-chloro-4-[(cis-4-hydroxy-4-methylcyclohexyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)-N,N-dimethyl-3-{[(2R)-1,1,1-trifluoropropan-2-yl]oxy}benzamide |
| Systematic Name (OpenEye OEToolkits) | 4-[[5-chloranyl-4-(4-methyl-4-oxidanyl-cyclohexyl)oxy-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-~{N},~{N}-dimethyl-3-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide |
| Formula | C25 H29 Cl F3 N5 O4 |
| Molecular Weight | 555.977 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(nc(OC1CCC(C)(CC1)O)c3c(n2)ncc3Cl)Nc4c(cc(cc4)C(N(C)C)=O)OC(C(F)(F)F)C |
| SMILES | CACTVS | 3.385 | C[CH](Oc1cc(ccc1Nc2nc3[nH]cc(Cl)c3c(O[CH]4CC[C](C)(O)CC4)n2)C(=O)N(C)C)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(F)(F)F)Oc1cc(ccc1Nc2nc3c(c(c[nH]3)Cl)c(n2)OC4CCC(CC4)(C)O)C(=O)N(C)C |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H](Oc1cc(ccc1Nc2nc3[nH]cc(Cl)c3c(O[C@@H]4CC[C@](C)(O)CC4)n2)C(=O)N(C)C)C(F)(F)F |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | C[C@H](C(F)(F)F)Oc1cc(ccc1Nc2nc3c(c(c[nH]3)Cl)c(n2)OC4CCC(CC4)(C)O)C(=O)N(C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H29ClF3N5O4/c1-13(25(27,28)29)37-18-11-14(22(35)34(3)4)5-6-17(18)31-23-32-20-19(16(26)12-30-20)21(33-23)38-15-7-9-24(2,36)10-8-15/h5-6,11-13,15,36H,7-10H2,1-4H3,(H2,30,31,32,33)/t13-,15-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | IUWWRSQCDUQDEZ-CAQPCFEESA-N |
