C136H147F6N21O7 — CID 157059169
N-benzyl-4-(2-fluorophenyl)-2-[2-(4-fluorophenyl)ethylamino]-N-propan-2-ylpyrimidine-5-carboxamide;N-benzyl-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;N-[3-(dimethylamino)phenyl]-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(4-methoxyphenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-naphthalen-1-yl-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen (PubChem CID 157059169) has the molecular formula C136H147F6N21O7 and a molecular weight of 2301.80 g/mol. Its IUPAC name is N-benzyl-4-(2-fluorophenyl)-2-[2-(4-fluorophenyl)ethylamino]-N-propan-2-ylpyrimidine-5-carboxamide;N-benzyl-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;N-[3-(dimethylamino)phenyl]-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(4-methoxyphenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-naphthalen-1-yl-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen.
| Compound Name | N-benzyl-4-(2-fluorophenyl)-2-[2-(4-fluorophenyl)ethylamino]-N-propan-2-ylpyrimidine-5-carboxamide;N-benzyl-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;N-[3-(dimethylamino)phenyl]-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(4-methoxyphenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-naphthalen-1-yl-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen |
|---|---|
| PubChem CID | 157059169 |
| Molecular Formula | C136H147F6N21O7 |
| Molecular Weight | 2301.80 g/mol |
| Exact Mass | 2300.17 |
| IUPAC Name | N-benzyl-4-(2-fluorophenyl)-2-[2-(4-fluorophenyl)ethylamino]-N-propan-2-ylpyrimidine-5-carboxamide;N-benzyl-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;N-[3-(dimethylamino)phenyl]-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(4-methoxyphenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-naphthalen-1-yl-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen |
| SMILES | CC(C)N(C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F)c1cccc2ccccc12.CC(C)N(C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1F)c1cccc(N(C)C)c1.CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F.CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCCc2ccc(F)cc2)nc1-c1ccccc1F.COc1ccc(N(C(=O)c2cnc(N3CCCCC3)nc2-c2ccccc2F)C(C)C)cc1.[H][H] |
| InChI | InChI=1S/C29H28F2N4O.C29H29FN4O.C26H30FN5O2.C26H29FN4O2.C26H29FN4O.H2/c1-20(2)35(19-22-8-4-3-5-9-22)28(36)25-18-33-29(32-17-16-21-12-14-23(30)15-13-21)34-27(25)24-10-6-7-11-26(24)31;1-20(2)34(26-16-10-12-21-11-4-5-13-22(21)26)28(35)24-19-31-29(33-17-8-3-9-18-33)32-27(24)23-14-6-7-15-25(23)30;1-18(2)32(20-9-7-8-19(16-20)30(3)4)25(33)22-17-28-26(31-12-14-34-15-13-31)29-24(22)21-10-5-6-11-23(21)27;1-18(2)31(19-11-13-20(33-3)14-12-19)25(32)22-17-28-26(30-15-7-4-8-16-30)29-24(22)21-9-5-6-10-23(21)27;1-19(2)31(18-20-11-5-3-6-12-20)25(32)22-17-28-26(30-15-9-4-10-16-30)29-24(22)21-13-7-8-14-23(21)27;/h3-15,18,20H,16-17,19H2,1-2H3,(H,32,33,34);4-7,10-16,19-20H,3,8-9,17-18H2,1-2H3;5-11,16-18H,12-15H2,1-4H3;5-6,9-14,17-18H,4,7-8,15-16H2,1-3H3;3,5-8,11-14,17,19H,4,9-10,15-16,18H2,1-2H3;1H |
| InChIKey | ABCSQFJZNPZQEG-UHFFFAOYSA-N |
| XLogP | 27.76 |
| TPSA | 277.14 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 170 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2301.80 |
| LogP ≤ 5 | 27.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 23 |