A1BBT
Summary
| Name: | [(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,5,6-tetrahydropyridin-2-yl]methanol |
| Formula: | C12 H14 N4 O |
| Formal charge: | 0 |
| Formula weight: | 230.266 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,5,6-tetrahydropyridin-2-yl]methanol |
| OpenEye OEToolkits | 3.1.0.0 | [(6~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2~{H}-pyridin-6-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC1C=CCCN1c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C12H14N4O/c17-7-9-3-1-2-6-16(9)12-10-4-5-13-11(10)14-8-15-12/h1,3-5,8-9,17H,2,6-7H2,(H,13,14,15)/t9-/m0/s1 |
| InChIKey | InChI | 1.06 | CNRYQVWOBWHMPI-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1C=CCCN1c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | OC[CH]1C=CCCN1c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CCC=C[C@H]3CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CCC=CC3CO |
