A1BAM
Summary
| Name: | 1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| Formula: | C14 H20 N4 O |
| Formal charge: | 0 |
| Formula weight: | 260.335 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | 1-[[(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1(CCCCC1)CNc1ncnc2[NH]cc(C)c21 |
| InChI | InChI | 1.06 | InChI=1S/C14H20N4O/c1-10-7-15-12-11(10)13(18-9-17-12)16-8-14(19)5-3-2-4-6-14/h7,9,19H,2-6,8H2,1H3,(H2,15,16,17,18) |
| InChIKey | InChI | 1.06 | YIQDBPSXNMIQJS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c[nH]c2ncnc(NCC3(O)CCCCC3)c12 |
| SMILES | CACTVS | 3.385 | Cc1c[nH]c2ncnc(NCC3(O)CCCCC3)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)NCC3(CCCCC3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)NCC3(CCCCC3)O |
