A1PRO
Summary
| Name: | 1-{[benzyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclopentan-1-ol |
| Formula: | C19 H22 N4 O |
| Formal charge: | 0 |
| Formula weight: | 322.404 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-{[benzyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclopentan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | 1-[[(phenylmethyl)-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclopentan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1(CCCC1)CN(Cc1ccccc1)c1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C19H22N4O/c24-19(9-4-5-10-19)13-23(12-15-6-2-1-3-7-15)18-16-8-11-20-17(16)21-14-22-18/h1-3,6-8,11,14,24H,4-5,9-10,12-13H2,(H,20,21,22) |
| InChIKey | InChI | 1.06 | NTPQIBDOJAVFPP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC1(CCCC1)CN(Cc2ccccc2)c3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | OC1(CCCC1)CN(Cc2ccccc2)c3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CN(CC2(CCCC2)O)c3c4cc[nH]c4ncn3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CN(CC2(CCCC2)O)c3c4cc[nH]c4ncn3 |
