R9U
Summary
| Name: | (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide |
| Formula: | C16 H16 F N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 393.393 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-4-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-~{N}-methylsulfonyl-morpholine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CS(=O)(=O)NC(=O)C1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12 |
| InChI | InChI | 1.06 | InChI=1S/C16H16FN5O4S/c1-27(24,25)21-16(23)12-7-22(4-5-26-12)15-13-10-3-2-9(17)6-11(10)20-14(13)18-8-19-15/h2-3,6,8,12H,4-5,7H2,1H3,(H,21,23)(H,18,19,20)/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | NESBXOSECIYAHI-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)NC(=O)[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)NC(=O)[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)NC(=O)[C@H]1CN(CCO1)c2c3c4ccc(cc4[nH]c3ncn2)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)NC(=O)C1CN(CCO1)c2c3c4ccc(cc4[nH]c3ncn2)F |
