A1ALS
Summary
| Name: | N-[(1S)-1-(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| Formula: | C14 H20 N4 S |
| Formal charge: | 0 |
| Formula weight: | 276.4 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S)-1-(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-thiophen-5-yl)-2-methyl-propyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc2[NH]ccc12)C=1CCCS=1 |
| InChI | InChI | 1.06 | InChI=1S/C14H20N4S/c1-9(2)12(11-4-3-7-19-11)18-14-10-5-6-15-13(10)16-8-17-14/h5-6,8-9,12,19H,3-4,7H2,1-2H3,(H2,15,16,17,18)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | CSWDEIWTSLDYRE-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](C1=SCCC1)Nc2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C1=SCCC1)Nc2c3cc[nH]c3ncn2 |
