A1EOO
Summary
| Name: | 1-[3-[6-cyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]propyl]guanidine |
| Formula: | C18 H25 N9 O3 S |
| Formal charge: | 0 |
| Formula weight: | 447.515 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[3-[6-cyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]propyl]guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H25N9O3S/c1-31(29,30)26-7-3-14(4-8-26)24-18-23-11-13-9-12(10-19)16(28)27(15(13)25-18)6-2-5-22-17(20)21/h9,11,14H,2-8H2,1H3,(H4,20,21,22)(H,23,24,25) |
| InChIKey | InChI | 1.06 | JANMDEJUESGWTG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=C(C#N)C(=O)N(CCCNC(N)=N)c3n2 |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)N1CCC(CC1)Nc2ncc3C=C(C#N)C(=O)N(CCCNC(N)=N)c3n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NCCCN1c2c(cnc(n2)NC3CCN(CC3)S(=O)(=O)C)C=C(C1=O)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)N1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C(=C3)C#N)CCCNC(=N)N |
