WB3
(2E)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile
| Created: | 2022-05-27 |
| Last modified: | 2025-05-07 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 73 |
| Chiral Atom Count | 0 |
| Bond Count | 77 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
|---|---|
| Name | (2E)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile |
| Systematic Name (OpenEye OEToolkits) | (~{E})-3-[3,5-dimethyl-4-[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-4-yl]oxy-phenyl]prop-2-enenitrile |
| Formula | C31 H32 N6 O3 S |
| Molecular Weight | 568.689 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1cc(\C=C\C#N)cc(C)c1Oc1nc(nc2ncccc21)NC1CCN(Cc2ccc(cc2)S(C)(=O)=O)CC1 |
| SMILES | CACTVS | 3.385 | Cc1cc(C=CC#N)cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)nc5ncccc25 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1Oc2c3cccnc3nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)C)C)C=CC#N |
| Canonical SMILES | CACTVS | 3.385 | Cc1cc(\C=C\C#N)cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](C)(=O)=O)nc5ncccc25 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1Oc2c3cccnc3nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)C)C)/C=C/C#N |
| InChI | InChI | 1.03 | InChI=1S/C31H32N6O3S/c1-21-18-24(6-4-14-32)19-22(2)28(21)40-30-27-7-5-15-33-29(27)35-31(36-30)34-25-12-16-37(17-13-25)20-23-8-10-26(11-9-23)41(3,38)39/h4-11,15,18-19,25H,12-13,16-17,20H2,1-3H3,(H,33,34,35,36)/b6-4+ |
| InChIKey | InChI | 1.03 | GIPFCGYDMDLDIO-GQCTYLIASA-N |
