A1DNH
Summary
| Name: | prexasertib |
| Synonyms: | 5-({(5P)-5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl}amino)pyrazine-2-carbonitrile |
| Formula: | C18 H19 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 365.389 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-({(5P)-5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl}amino)pyrazine-2-carbonitrile |
| OpenEye OEToolkits | 3.1.0.0 | 5-[[5-[2-(3-azanylpropoxy)-6-methoxy-phenyl]-1~{H}-pyrazol-3-yl]amino]pyrazine-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1cccc(OCCCN)c1c1cc(Nc2ncc(C#N)nc2)n[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) |
| InChIKey | InChI | 1.06 | DOTGPNHGTYJDEP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(OCCCN)c1c2[nH]nc(Nc3cnc(cn3)C#N)c2 |
| SMILES | CACTVS | 3.385 | COc1cccc(OCCCN)c1c2[nH]nc(Nc3cnc(cn3)C#N)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1cccc(c1c2cc(n[nH]2)Nc3cnc(cn3)C#N)OCCCN |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1cccc(c1c2cc(n[nH]2)Nc3cnc(cn3)C#N)OCCCN |
