1BB
Summary
| Name: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile |
| Formula: | C24 H22 Cl N5 O |
| Formal charge: | 0 |
| Formula weight: | 431.917 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile |
| OpenEye OEToolkits | 1.7.6 | 2-[(1S)-1-[(6-chloranyl-3,3-dimethyl-4H-isoquinolin-1-yl)amino]-2-phenyl-ethyl]-4-oxidanylidene-1H-pyrimidine-5-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc4cc1c(C(=NC(C)(C)C1)NC(C2=NC(=O)C(C#N)=CN2)Cc3ccccc3)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C24H22ClN5O/c1-24(2)12-16-11-18(25)8-9-19(16)21(30-24)28-20(10-15-6-4-3-5-7-15)22-27-14-17(13-26)23(31)29-22/h3-9,11,14,20H,10,12H2,1-2H3,(H,28,30)(H,27,29,31)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | SSQLUPVACAMCTQ-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N |
| SMILES | CACTVS | 3.370 | CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N)Cl)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1(Cc2cc(ccc2C(=N1)NC(Cc3ccccc3)C4=NC(=O)C(=CN4)C#N)Cl)C |
