C131H169ClF2N26O6S2 — CID 160791089
4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 160791089) has the molecular formula C131H169ClF2N26O6S2 and a molecular weight of 2341.55 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine.
| Compound Name | 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine |
|---|---|
| PubChem CID | 160791089 |
| Molecular Formula | C131H169ClF2N26O6S2 |
| Molecular Weight | 2341.55 g/mol |
| Exact Mass | 2339.28 |
| IUPAC Name | 4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;methane;4-(3-methoxyphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(3-methylsulfonylphenyl)pyrimidin-2-amine |
| SMILES | C.C.C.C.C.CC(=O)Cc1cccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)c1.CN1CCN(Cc2ccc(Nc3ncc(C4CC4)c(-c4ccc(F)c(Cl)c4)n3)cc2)CC1.COc1cccc(-c2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2C)c1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)cc1S(=O)(=O)N1CCCC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(S(C)(=O)=O)c1 |
| InChI | InChI=1S/C27H33FN6O2S.C26H31N5O.C25H27ClFN5.C24H29N5O2S.C24H29N5O.5CH4/c1-20-18-29-27(30-23-8-5-21(6-9-23)19-33-15-13-32(2)14-16-33)31-26(20)24-10-7-22(28)17-25(24)37(35,36)34-11-3-4-12-34;1-19-17-27-26(29-25(19)23-6-4-5-22(16-23)15-20(2)32)28-24-9-7-21(8-10-24)18-31-13-11-30(3)12-14-31;1-31-10-12-32(13-11-31)16-17-2-7-20(8-3-17)29-25-28-15-21(18-4-5-18)24(30-25)19-6-9-23(27)22(26)14-19;1-18-16-25-24(27-23(18)20-5-4-6-22(15-20)32(3,30)31)26-21-9-7-19(8-10-21)17-29-13-11-28(2)12-14-29;1-18-16-25-24(27-23(18)20-5-4-6-22(15-20)30-3)26-21-9-7-19(8-10-21)17-29-13-11-28(2)12-14-29;;;;;/h5-10,17-18H,3-4,11-16,19H2,1-2H3,(H,29,30,31);4-10,16-17H,11-15,18H2,1-3H3,(H,27,28,29);2-3,6-9,14-15,18H,4-5,10-13,16H2,1H3,(H,28,29,30);4-10,15-16H,11-14,17H2,1-3H3,(H,25,26,27);4-10,15-16H,11-14,17H2,1-3H3,(H,25,26,27);5*1H4 |
| InChIKey | SBVGPNHVVPMYGO-UHFFFAOYSA-N |
| XLogP | 23.72 |
| TPSA | 319.27 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 168 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2341.55 |
| LogP ≤ 5 | 23.72 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 31 |