58Q
6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
| Created: | 2015-08-21 |
| Last modified: | 2016-03-30 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 71 |
| Chiral Atom Count | 0 |
| Bond Count | 76 |
| Aromatic Bond Count | 25 |
Chemical Component Summary | |
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| Name | 6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile |
| Systematic Name (OpenEye OEToolkits) | 6-methoxy-4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile |
| Formula | C29 H29 F3 N8 O S |
| Molecular Weight | 594.654 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5n(c(cc5c4C)C#N)Cc6cnnc6)OC |
| SMILES | CACTVS | 3.385 | COc1cc2n(Cc3c[nH]nc3)c(cc2c(C)c1CN4CCC(CC4)Nc5ncnc6sc(CC(F)(F)F)cc56)C#N |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c2cc(n(c2cc(c1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)OC)Cc6c[nH]nc6)C#N |
| Canonical SMILES | CACTVS | 3.385 | COc1cc2n(Cc3c[nH]nc3)c(cc2c(C)c1CN4CCC(CC4)Nc5ncnc6sc(CC(F)(F)F)cc56)C#N |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c2cc(n(c2cc(c1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)OC)Cc6c[nH]nc6)C#N |
| InChI | InChI | 1.03 | InChI=1S/C29H29F3N8OS/c1-17-22-7-20(11-33)40(14-18-12-36-37-13-18)25(22)9-26(41-2)24(17)15-39-5-3-19(4-6-39)38-27-23-8-21(10-29(30,31)32)42-28(23)35-16-34-27/h7-9,12-13,16,19H,3-6,10,14-15H2,1-2H3,(H,36,37)(H,34,35,38) |
| InChIKey | InChI | 1.03 | LKCQRPVERQDLKW-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 117636649 |
| ChEMBL | CHEMBL3781211 |
