Y3I
Summary
| Name: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile |
| Formula: | C19 H19 Cl N6 |
| Formal charge: | 0 |
| Formula weight: | 366.847 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile |
| OpenEye OEToolkits | 2.0.7 | 3-[4-[(3~{R},5~{S})-3-azanyl-5-methyl-piperidin-1-yl]-6-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc1cccc(c1)c1c2c(ncnc2[NH]c1Cl)N1CC(C)CC(N)C1 |
| InChI | InChI | 1.06 | InChI=1S/C19H19ClN6/c1-11-5-14(22)9-26(8-11)19-16-15(13-4-2-3-12(6-13)7-21)17(20)25-18(16)23-10-24-19/h2-4,6,10-11,14H,5,8-9,22H2,1H3,(H,23,24,25)/t11-,14+/m0/s1 |
| InChIKey | InChI | 1.06 | BSBZFPBEYMSVPJ-SMDDNHRTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23 |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C[C@H](CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N |
