WIU
Summary
| Name: | (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate |
| Formula: | C24 H32 N10 O2 |
| Formal charge: | 0 |
| Formula weight: | 492.577 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-2-[[4-[(5-~{tert}-butyl-1-methyl-pyrazol-3-yl)amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenyl-ethyl] ~{N}-(2-azanylethyl)carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(=O)NCCN)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | RUTNTFGYZLRUQX-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C |
| SMILES | CACTVS | 3.385 | Cn1nc(Nc2nc(N[CH](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H](COC(=O)NCCN)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC(COC(=O)NCCN)c4ccccc4 |
