BDK
Summary
| Name: | 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-YL)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLINO ETHYL)CARBAMOYL]PROPYL]ACETAMIDE |
| Formula: | C23 H30 F2 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 540.583 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S)-4-{[(5-amino-6-oxo-2-thiophen-2-ylpyrimidin-1(6H)-yl)acetyl]amino}-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide |
| OpenEye OEToolkits | 1.5.0 | (4S)-4-[2-(5-amino-6-oxo-2-thiophen-2-yl-pyrimidin-1-yl)ethanoylamino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxo-hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCN1CCOCC1)C(F)(F)C(=O)C(NC(=O)CN2C(=NC=C(N)C2=O)c3sccc3)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2sccc2)N)C(=O)C(F)(F)C(=O)NCCN3CCOCC3 |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)CN1C(=O)C(=CN=C1c2sccc2)N)C(=O)C(F)(F)C(=O)NCCN3CCOCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)C(C(=O)NCCN1CCOCC1)(F)F)NC(=O)CN2C(=NC=C(C2=O)N)c3cccs3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)C(C(=O)NCCN1CCOCC1)(F)F)NC(=O)CN2C(=NC=C(C2=O)N)c3cccs3 |
| InChI | InChI | 1.03 | InChI=1S/C23H30F2N6O5S/c1-14(2)18(19(33)23(24,25)22(35)27-5-6-30-7-9-36-10-8-30)29-17(32)13-31-20(16-4-3-11-37-16)28-12-15(26)21(31)34/h3-4,11-12,14,18H,5-10,13,26H2,1-2H3,(H,27,35)(H,29,32)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | SZYHELVLDPKTOS-SFHVURJKSA-N |
