A1PRM
Summary
| Name: | (1S)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-2,3-dihydro-1H-inden-1-ol |
| Formula: | C16 H16 N4 O |
| Formal charge: | 0 |
| Formula weight: | 280.324 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-2,3-dihydro-1H-inden-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S})-1-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]-2,3-dihydroinden-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1(CCc2ccccc21)CNc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C16H16N4O/c21-16(7-5-11-3-1-2-4-13(11)16)9-18-15-12-6-8-17-14(12)19-10-20-15/h1-4,6,8,10,21H,5,7,9H2,(H2,17,18,19,20)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | JVEBPQGYDZXYJI-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@]1(CCc2ccccc12)CNc3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | O[C]1(CCc2ccccc12)CNc3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)CC[C@]2(CNc3c4cc[nH]c4ncn3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)CCC2(CNc3c4cc[nH]c4ncn3)O |
