R0N
Summary
| Name: | Roniciclib |
| Synonyms: | BAY 1000394 |
| Formula: | C18 H21 F3 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 430.445 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R)-3-{[2-({4-[(R)-amino(cyclopropyl)hydroxy-lambda~4~-sulfanyl]phenyl}amino)-5-(trifluoromethyl)pyrimidin-4-yl]oxy}butan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R},3~{R})-3-[2-[[4-(cyclopropylsulfonimidoyl)phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(c(nc(Nc2ccc(S(C1CC1)(N)O)cc2)nc3)OC(C(O)C)C)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1 |
| InChIKey | InChI | 1.06 | UELYDGOOJPRWGF-SRQXXRKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)[S@](=N)(=O)C3CC3)ncc1C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](C)Oc1nc(Nc2ccc(cc2)[S](=N)(=O)C3CC3)ncc1C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]([C@@H](C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C(C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)C(F)(F)F)O |
