A1A3I
Summary
| Name: | N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-1,4-thiazine-6-carboxamide |
| Formula: | C13 H16 N6 O S |
| Formal charge: | 0 |
| Formula weight: | 304.371 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-(2-aminoethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-1,4-thiazine-6-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(2-azanylethyl)-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NCCNC(=O)C1=CN(CCS1)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C13H16N6OS/c14-2-4-16-13(20)10-7-19(5-6-21-10)12-9-1-3-15-11(9)17-8-18-12/h1,3,7-8H,2,4-6,14H2,(H,16,20)(H,15,17,18) |
| InChIKey | InChI | 1.06 | CTPKBBPXVZYOPM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCNC(=O)C1=CN(CCS1)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | NCCNC(=O)C1=CN(CCS1)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CCSC(=C3)C(=O)NCCN |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N3CCSC(=C3)C(=O)NCCN |
