YM5
Summary
| Name: | (3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL |
| Formula: | C18 H21 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 339.392 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3-{4-[(2S)-2-(aminomethyl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}phenyl)methanol |
| OpenEye OEToolkits | 1.9.2 | [3-[4-[(2S)-2-(aminomethyl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1cnc4c(c1N2CC(OCC2)CN)c(c3cccc(c3)CO)cn4 |
| InChI | InChI | 1.03 | InChI=1S/C18H21N5O2/c19-7-14-9-23(4-5-25-14)18-16-15(8-20-17(16)21-11-22-18)13-3-1-2-12(6-13)10-24/h1-3,6,8,11,14,24H,4-5,7,9-10,19H2,(H,20,21,22)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | XYTDDDZEIXYDNO-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@H]1CN(CCO1)c2ncnc3[nH]cc(c4cccc(CO)c4)c23 |
| SMILES | CACTVS | 3.385 | NC[CH]1CN(CCO1)c2ncnc3[nH]cc(c4cccc(CO)c4)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCO[C@H](C4)CN)CO |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOC(C4)CN)CO |
