A1CXT
Summary
| Name: | (4M)-4-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-1-methyl-1H-pyrazole-5-carbonitrile |
| Formula: | C17 H18 N8 O |
| Formal charge: | 0 |
| Formula weight: | 350.378 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4M)-4-{4-[(2,2-dimethyl-5-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-1-methyl-1H-pyrazole-5-carbonitrile |
| OpenEye OEToolkits | 3.1.0.0 | 4-[4-[(2,2-dimethyl-5-oxidanylidene-pyrrolidin-1-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methyl-pyrazole-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | N#Cc1n(C)ncc1c1cc2c(ncnc2[NH]1)NN1C(=O)CCC1(C)C |
| InChI | InChI | 1.06 | InChI=1S/C17H18N8O/c1-17(2)5-4-14(26)25(17)23-16-10-6-12(22-15(10)19-9-20-16)11-8-21-24(3)13(11)7-18/h6,8-9H,4-5H2,1-3H3,(H2,19,20,22,23) |
| InChIKey | InChI | 1.06 | HLTQWVQKXBCSKK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(c2[nH]c3ncnc(NN4C(=O)CCC4(C)C)c3c2)c1C#N |
| SMILES | CACTVS | 3.385 | Cn1ncc(c2[nH]c3ncnc(NN4C(=O)CCC4(C)C)c3c2)c1C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1(CCC(=O)N1Nc2c3cc([nH]c3ncn2)c4cnn(c4C#N)C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(CCC(=O)N1Nc2c3cc([nH]c3ncn2)c4cnn(c4C#N)C)C |
