1BC
Summary
| Name: | 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one |
| Formula: | C27 H29 Cl N6 O S |
| Formal charge: | 0 |
| Formula weight: | 521.077 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one |
| OpenEye OEToolkits | 1.7.6 | 2-[(1S)-1-[(Z)-(6-chloranyl-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl]-5H-pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N=C(N=CC1)C(/N=C3/c2ccc(Cl)cc2CC(N3)(C)C)Cc5c(scc5c4cnnc4)CCC |
| InChI | InChI | 1.03 | InChI=1S/C27H29ClN6OS/c1-4-5-23-20(21(15-36-23)17-13-30-31-14-17)11-22(26-29-9-8-24(35)33-26)32-25-19-7-6-18(28)10-16(19)12-27(2,3)34-25/h6-7,9-10,13-15,22H,4-5,8,11-12H2,1-3H3,(H,30,31)(H,32,34)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | SHQGADSMADPNBQ-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCc1scc(c1C[C@H](N=C2NC(C)(C)Cc3cc(Cl)ccc23)C4=NC(=O)CC=N4)c5c[nH]nc5 |
| SMILES | CACTVS | 3.370 | CCCc1scc(c1C[CH](N=C2NC(C)(C)Cc3cc(Cl)ccc23)C4=NC(=O)CC=N4)c5c[nH]nc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCc1c(c(cs1)c2c[nH]nc2)C[C@@H](C3=NC(=O)CC=N3)/N=C\4/c5ccc(cc5CC(N4)(C)C)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCc1c(c(cs1)c2c[nH]nc2)CC(C3=NC(=O)CC=N3)N=C4c5ccc(cc5CC(N4)(C)C)Cl |
