2I5
Summary
Name: | 1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
Formula: | C21 H22 Br N9 O2 |
Formal charge: | 0 |
Formula weight: | 512.362 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C21H22BrN9O2/c1-2-17(33)29-7-3-4-13(9-29)31-21-18(20(23)24-11-25-21)19(27-31)14-10-30(28-26-14)15-8-12(22)5-6-16(15)32/h5-6,8,10-11,13,32H,2-4,7,9H2,1H3,(H2,23,24,25)/t13-/m1/s1 |
InChIKey | InChI | 1.06 | ZXTJFMIWRHTIKC-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(nn3)c4cc(Br)ccc4O)c5c(N)ncnc25 |
SMILES | CACTVS | 3.385 | CCC(=O)N1CCC[CH](C1)n2nc(c3cn(nn3)c4cc(Br)ccc4O)c5c(N)ncnc25 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn(nn4)c5cc(ccc5O)Br)c(ncn3)N |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)c5cc(ccc5O)Br)c(ncn3)N |