6HL
Summary
| Name: | (R)-1-(3-(4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one |
| Formula: | C23 H22 N6 O |
| Formal charge: | 0 |
| Formula weight: | 398.46 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{(3R)-3-[4-amino-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one |
| OpenEye OEToolkits | 2.0.4 | 1-[(3~{R})-3-(4-azanyl-3-naphthalen-1-yl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12ncnc(c1c(nn2C3CN(C([C@H]=C)=O)CCC3)c5c4ccccc4ccc5)N |
| InChI | InChI | 1.03 | InChI=1S/C23H22N6O/c1-2-19(30)28-12-6-9-16(13-28)29-23-20(22(24)25-14-26-23)21(27-29)18-11-5-8-15-7-3-4-10-17(15)18/h2-5,7-8,10-11,14,16H,1,6,9,12-13H2,(H2,24,25,26)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | WAJKANXMXJLTKT-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(nc(c3cccc4ccccc34)c12)[C@@H]5CCCN(C5)C(=O)C=C |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(nc(c3cccc4ccccc34)c12)[CH]5CCCN(C5)C(=O)C=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cccc5c4cccc5)c(ncn3)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4cccc5c4cccc5)c(ncn3)N |
