A1A8G
[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol
| Created: | 2024-09-19 |
| Last modified: | 2025-06-11 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 43 |
| Chiral Atom Count | 1 |
| Bond Count | 46 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | [(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol |
| Systematic Name (OpenEye OEToolkits) | [(3~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol |
| Formula | C16 H22 N4 O |
| Molecular Weight | 286.372 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC1CC2(CCCCC2)CN1c1ncnc2[NH]ccc21 |
| SMILES | CACTVS | 3.385 | OC[CH]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CC4(CCCCC4)CC3CO |
| Canonical SMILES | CACTVS | 3.385 | OC[C@@H]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CC4(CCCCC4)C[C@H]3CO |
| InChI | InChI | 1.06 | InChI=1S/C16H22N4O/c21-9-12-8-16(5-2-1-3-6-16)10-20(12)15-13-4-7-17-14(13)18-11-19-15/h4,7,11-12,21H,1-3,5-6,8-10H2,(H,17,18,19)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | PLOGNNSDJGUVLL-LBPRGKRZSA-N |
