K7F
Summary
| Name: | 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide |
| Formula: | C31 H31 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 533.624 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[4-[[4-(4-cyano-2,6-dimethyl-phenoxy)-5-pyridin-4-yl-pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(=O)c1ccc(cc1)CN2CCC(CC2)Nc5nc(Oc3c(cc(cc3C)C#N)C)c(c4ccncc4)cn5 |
| InChI | InChI | 1.03 | InChI=1S/C31H31N7O2/c1-20-15-23(17-32)16-21(2)28(20)40-30-27(24-7-11-34-12-8-24)18-35-31(37-30)36-26-9-13-38(14-10-26)19-22-3-5-25(6-4-22)29(33)39/h3-8,11-12,15-16,18,26H,9-10,13-14,19H2,1-2H3,(H2,33,39)(H,35,36,37) |
| InChIKey | InChI | 1.03 | VMVRZYRSNHFXGE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N |
| SMILES | CACTVS | 3.385 | Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)C(N)=O)ncc2c5ccncc5)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1Oc2c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5ccncc5)C)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1Oc2c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5ccncc5)C)C#N |
