A1CX4
Summary
| Name: | (4M)-1-methyl-4-{4-[(2-oxo-3,8-dioxa-1-azaspiro[4.5]decan-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-1H-pyrazole-5-carbonitrile |
| Formula: | C18 H18 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 394.387 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4M)-1-methyl-4-{4-[(2-oxo-3,8-dioxa-1-azaspiro[4.5]decan-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-1H-pyrazole-5-carbonitrile |
| OpenEye OEToolkits | 3.1.0.0 | 2-methyl-4-[4-[(2-oxidanylidene-3,8-dioxa-1-azaspiro[4.5]decan-1-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NN1C(=O)OCC21CCOCC2 |
| InChI | InChI | 1.06 | InChI=1S/C18H18N8O3/c1-25-14(7-19)12(8-22-25)13-6-11-15(23-13)20-10-21-16(11)24-26-17(27)29-9-18(26)2-4-28-5-3-18/h6,8,10H,2-5,9H2,1H3,(H2,20,21,23,24) |
| InChIKey | InChI | 1.06 | KDKJKFKDWOVGNE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(c2[nH]c3ncnc(NN4C(=O)OCC45CCOCC5)c3c2)c1C#N |
| SMILES | CACTVS | 3.385 | Cn1ncc(c2[nH]c3ncnc(NN4C(=O)OCC45CCOCC5)c3c2)c1C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cn1c(c(cn1)c2cc3c([nH]2)ncnc3NN4C(=O)OCC45CCOCC5)C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cn1c(c(cn1)c2cc3c([nH]2)ncnc3NN4C(=O)OCC45CCOCC5)C#N |
