A1DSP
Summary
| Name: | methyl (3-{[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)carbamate |
| Formula: | C16 H15 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 325.322 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl (3-{[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)carbamate |
| OpenEye OEToolkits | 3.1.0.0 | methyl ~{N}-[3-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)methyl]phenyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC)Nc1cccc(c1)CNC(=O)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C16H15N5O3/c1-24-16(23)21-11-4-2-3-10(7-11)8-18-15(22)13-12-5-6-17-14(12)20-9-19-13/h2-7,9H,8H2,1H3,(H,18,22)(H,21,23)(H,17,19,20) |
| InChIKey | InChI | 1.06 | YBGHYPFMRIDXOS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1 |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COC(=O)Nc1cccc(c1)CNC(=O)c2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COC(=O)Nc1cccc(c1)CNC(=O)c2c3cc[nH]c3ncn2 |
