C78H83F9N20O5 — CID 158923033
4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 158923033) has the molecular formula C78H83F9N20O5 and a molecular weight of 1551.64 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.
| Compound Name | 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile |
|---|---|
| PubChem CID | 158923033 |
| Molecular Formula | C78H83F9N20O5 |
| Molecular Weight | 1551.64 g/mol |
| Exact Mass | 1550.67 |
| IUPAC Name | 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile |
| SMILES | CC(C)(O)CNc1nc(NCc2ccccc2C(F)(F)F)ncc1C#N.CC(C)Oc1ccccc1CNc1ncc(C#N)c(NC2CCC(O)CC2)n1.Cc1c(CO)cccc1Nc1nc(CCc2cnccc2C(F)(F)F)ncc1C#N.N#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NC1CCC(O)CC1 |
| InChI | InChI=1S/C21H18F3N5O.C21H27N5O2.C19H20F3N5O.C17H18F3N5O/c1-13-15(12-30)3-2-4-18(13)28-20-16(9-25)11-27-19(29-20)6-5-14-10-26-8-7-17(14)21(22,23)24;1-14(2)28-19-6-4-3-5-15(19)12-23-21-24-13-16(11-22)20(26-21)25-17-7-9-18(27)10-8-17;20-19(21,22)16-4-2-1-3-12(16)10-24-18-25-11-13(9-23)17(27-18)26-14-5-7-15(28)8-6-14;1-16(2,26)10-24-14-12(7-21)9-23-15(25-14)22-8-11-5-3-4-6-13(11)17(18,19)20/h2-4,7-8,10-11,30H,5-6,12H2,1H3,(H,27,28,29);3-6,13-14,17-18,27H,7-10,12H2,1-2H3,(H2,23,24,25,26);1-4,11,14-15,28H,5-8,10H2,(H2,24,25,26,27);3-6,9,26H,8,10H2,1-2H3,(H2,22,23,24,25) |
| InChIKey | JIBSHHRQFADSJS-UHFFFAOYSA-N |
| XLogP | 14.41 |
| TPSA | 385.53 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 112 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1551.64 |
| LogP ≤ 5 | 14.41 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 25 |