A1J1V
Summary
| Name: | 4-[(2S)-3-[[(2S)-1-fluoranylpropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-oxidanyl-1H-pyrimidin-6-one |
| Formula: | C29 H33 F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 504.596 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(2~{S})-3-[[(2~{S})-1-fluoranylpropan-2-yl]amino]-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-5-oxidanyl-1~{H}-pyrimidin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H33FN4O3/c1-21(17-30)31-18-26(16-27-28(35)29(36)33-20-32-27)25-10-8-23(9-11-25)3-2-22-4-6-24(7-5-22)19-34-12-14-37-15-13-34/h4-11,20-21,26,31,35H,12-19H2,1H3,(H,32,33,36)/t21-,26+/m0/s1 |
| InChIKey | InChI | 1.06 | MTOSIUCJLYLHIU-HFZDXXHNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CF)NC[C@@H](CC1=C(O)C(=O)NC=N1)c2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3 |
| SMILES | CACTVS | 3.385 | C[CH](CF)NC[CH](CC1=C(O)C(=O)NC=N1)c2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CF)NC[C@@H](CC1=C(C(=O)NC=N1)O)c2ccc(cc2)C#Cc3ccc(cc3)CN4CCOCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CF)NCC(CC1=C(C(=O)NC=N1)O)c2ccc(cc2)C#Cc3ccc(cc3)CN4CCOCC4 |
