06F
Summary
| Name: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea |
| Formula: | C32 H35 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 521.653 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea |
| OpenEye OEToolkits | 1.7.6 | 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[3-[(5-oxidanylidene-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C5c1c(cc(cc1)Nc2cccc(c2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CCCC5 |
| InChI | InChI | 1.03 | InChI=1S/C32H35N5O2/c1-21-12-15-26(16-13-21)37-30(20-29(36-37)32(2,3)4)35-31(39)34-24-10-7-9-23(19-24)33-25-14-17-27-22(18-25)8-5-6-11-28(27)38/h7,9-10,12-20,33H,5-6,8,11H2,1-4H3,(H2,34,35,39) |
| InChIKey | InChI | 1.03 | ZPGBLWCHXWTWDI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccc5C(=O)CCCCc5c4)c3)C(C)(C)C |
| SMILES | CACTVS | 3.370 | Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ccc5C(=O)CCCCc5c4)c3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccc5c(c4)CCCCC5=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4ccc5c(c4)CCCCC5=O |
