EML
Summary
| Name: | 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}isothiazol-3-yl)methyl]amino}-2-methylpropan-1-ol |
| Synonyms: | SCH 1473759 |
| Formula: | C20 H26 N8 O S |
| Formal charge: | 0 |
| Formula weight: | 426.538 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{ethyl[(5-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}-1,2-thiazol-3-yl)methyl]amino}-2-methylpropan-1-ol |
| OpenEye OEToolkits | 1.7.0 | 2-[ethyl-[[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]amino]-2-methyl-propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1ncc(c1)c2cnc3n2cc(nc3Nc4snc(c4)CN(CC)C(C)(C)CO)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)c4c[nH]nc4)sn1)C(C)(C)CO |
| SMILES | CACTVS | 3.370 | CCN(Cc1cc(Nc2nc(C)cn3c(cnc23)c4c[nH]nc4)sn1)C(C)(C)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[N@](Cc1cc(sn1)Nc2c3ncc(n3cc(n2)C)c4c[nH]nc4)C(C)(C)CO |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCN(Cc1cc(sn1)Nc2c3ncc(n3cc(n2)C)c4c[nH]nc4)C(C)(C)CO |
| InChI | InChI | 1.03 | InChI=1S/C20H26N8OS/c1-5-27(20(3,4)12-29)11-15-6-17(30-26-15)25-18-19-21-9-16(14-7-22-23-8-14)28(19)10-13(2)24-18/h6-10,29H,5,11-12H2,1-4H3,(H,22,23)(H,24,25) |
| InChIKey | InChI | 1.03 | RHGZQGXELRMGES-UHFFFAOYSA-N |
