C82H84F5N21O3S — CID 161353697
6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 161353697) has the molecular formula C82H84F5N21O3S and a molecular weight of 1538.77 g/mol. Its IUPAC name is 6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
| Compound Name | 6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
|---|---|
| PubChem CID | 161353697 |
| Molecular Formula | C82H84F5N21O3S |
| Molecular Weight | 1538.77 g/mol |
| Exact Mass | 1537.67 |
| IUPAC Name | 6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(3-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[5-methyl-4-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine |
| SMILES | COc1cc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)s6)c(C)[nH]5)CC4)ncnc3[nH]2)ccn1.COc1cccc(-c2nc(C3CCN(c4ncnc5c4C=C(c4cnn(C(C)F)c4)C5)CC3)[nH]c2C)c1.Cc1[nH]c(C2CCN(c3ncnc4c3C=C(c3cnn(C(C)F)c3)C4)CC2)nc1-c1ccc(OC(F)(F)F)cc1 |
| InChI | InChI=1S/C28H27F4N7O.C28H30FN7O.C26H27N7OS/c1-16-25(18-3-5-22(6-4-18)40-28(30,31)32)37-26(36-16)19-7-9-38(10-8-19)27-23-11-20(12-24(23)33-15-34-27)21-13-35-39(14-21)17(2)29;1-17-26(20-5-4-6-23(11-20)37-3)34-27(33-17)19-7-9-35(10-8-19)28-24-12-21(13-25(24)30-16-31-28)22-14-32-36(15-22)18(2)29;1-15-4-5-21(35-15)23-16(2)30-24(32-23)17-7-10-33(11-8-17)26-19-13-20(31-25(19)28-14-29-26)18-6-9-27-22(12-18)34-3/h3-6,11,13-15,17,19H,7-10,12H2,1-2H3,(H,36,37);4-6,11-12,14-16,18-19H,7-10,13H2,1-3H3,(H,33,34);4-6,9,12-14,17H,7-8,10-11H2,1-3H3,(H,30,32)(H,28,29,31) |
| InChIKey | VOGGYLMYEOBLNK-UHFFFAOYSA-N |
| XLogP | 17.07 |
| TPSA | 265.11 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 112 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1538.77 |
| LogP ≤ 5 | 17.07 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 21 |