QCX
Summary
| Name: | (3S)-3-({5-amino-1-[(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)hexan-1-ol |
| Formula: | C25 H37 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 483.606 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-3-({5-amino-1-[(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)hexan-1-ol |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[[5-azanyl-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]hexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCCC(CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12 |
| InChI | InChI | 1.06 | InChI=1S/C25H37N7O3/c1-3-4-20(7-10-33)29-24-23-21(30-25(26)31-24)15-28-32(23)16-18-6-5-17(13-22(18)34-2)14-27-19-8-11-35-12-9-19/h5-6,13,15,19-20,27,33H,3-4,7-12,14,16H2,1-2H3,(H3,26,29,30,31)/t20-/m0/s1 |
| InChIKey | InChI | 1.06 | PVTVUOZOPYPPBJ-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12 |
| SMILES | CACTVS | 3.385 | CCC[CH](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H](CCO)Nc1c2c(cnn2Cc3ccc(cc3OC)CNC4CCOCC4)nc(n1)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(CCO)Nc1c2c(cnn2Cc3ccc(cc3OC)CNC4CCOCC4)nc(n1)N |
