A1BAU
(1r,4r)-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol
| Created: | 2024-09-25 |
| Last modified: | 2025-06-11 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 40 |
| Chiral Atom Count | 0 |
| Bond Count | 42 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | (1r,4r)-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol |
| Systematic Name (OpenEye OEToolkits) | 1-[[(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]cyclohexane-1,4-diol |
| Formula | C14 H20 N4 O2 |
| Molecular Weight | 276.334 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1CCC(O)(CC1)CNc1ncnc2[NH]cc(C)c21 |
| SMILES | CACTVS | 3.385 | Cc1c[nH]c2ncnc(NC[C]3(O)CC[CH](O)CC3)c12 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)O)O |
| Canonical SMILES | CACTVS | 3.385 | Cc1c[nH]c2ncnc(NC[C@@]3(O)CC[C@@H](O)CC3)c12 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)O)O |
| InChI | InChI | 1.06 | InChI=1S/C14H20N4O2/c1-9-6-15-12-11(9)13(18-8-17-12)16-7-14(20)4-2-10(19)3-5-14/h6,8,10,19-20H,2-5,7H2,1H3,(H2,15,16,17,18)/t10-,14- |
| InChIKey | InChI | 1.06 | OZPQYZBLIXNPLN-YPFXGUDJSA-N |
