C127H163Cl3F10N38O19S — CID 158970778
bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-(4-propan-2-yloxyphenyl)urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide (PubChem CID 158970778) has the molecular formula C127H163Cl3F10N38O19S and a molecular weight of 2854.35 g/mol. Its IUPAC name is bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-(4-propan-2-yloxyphenyl)urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide.
| Compound Name | bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-(4-propan-2-yloxyphenyl)urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide |
|---|---|
| PubChem CID | 158970778 |
| Molecular Formula | C127H163Cl3F10N38O19S |
| Molecular Weight | 2854.35 g/mol |
| Exact Mass | 2851.16 |
| IUPAC Name | bis(1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea);1-[3-chloro-4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-(2-hydroxyethylamino)-6-methylpyrimidin-2-yl]urea;1-[4-(1,1-difluoroethoxy)phenyl]-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]urea;1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-(4-propan-2-yloxyphenyl)urea;N-[3-[[6-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]pyrimidin-4-yl]amino]propyl]acetamide |
| SMILES | CC(=O)CCCNc1cc(C)nc(NC(=O)Nc2ccc(OC(C)C)cc2)n1.CC(=O)NCCCNc1cc(C)nc(NC(=O)Nc2ccc(OC(C)C)cc2)n1.CNc1cc(C)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(OC(C)(F)F)c(Cl)c2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(OC(C)(F)F)c(Cl)c2)n1.Cc1cc(NCCCS(C)(=O)=O)nc(NC(=O)Nc2ccc(OC(C)(F)F)c(Cl)c2)n1.Cc1cc(NCCO)nc(NC(=O)Nc2ccc(OC(C)(F)F)cc2)n1 |
| InChI | InChI=1S/C20H28N6O3.C20H27N5O3.2C19H25ClF2N6O2.C18H22ClF2N5O4S.C16H19F2N5O3.C15H17F2N5O2/c1-13(2)29-17-8-6-16(7-9-17)24-20(28)26-19-23-14(3)12-18(25-19)22-11-5-10-21-15(4)27;1-13(2)28-17-9-7-16(8-10-17)23-20(27)25-19-22-14(3)12-18(24-19)21-11-5-6-15(4)26;2*1-12-10-16(23-8-5-9-28(3)4)26-17(24-12)27-18(29)25-13-6-7-15(14(20)11-13)30-19(2,21)22;1-11-9-15(22-7-4-8-31(3,28)29)25-16(23-11)26-17(27)24-12-5-6-14(13(19)10-12)30-18(2,20)21;1-10-9-13(19-7-8-24)22-14(20-10)23-15(25)21-11-3-5-12(6-4-11)26-16(2,17)18;1-9-8-12(18-3)21-13(19-9)22-14(23)20-10-4-6-11(7-5-10)24-15(2,16)17/h6-9,12-13H,5,10-11H2,1-4H3,(H,21,27)(H3,22,23,24,25,26,28);7-10,12-13H,5-6,11H2,1-4H3,(H3,21,22,23,24,25,27);2*6-7,10-11H,5,8-9H2,1-4H3,(H3,23,24,25,26,27,29);5-6,9-10H,4,7-8H2,1-3H3,(H3,22,23,24,25,26,27);3-6,9,24H,7-8H2,1-2H3,(H3,19,20,21,22,23,25);4-8H,1-3H3,(H3,18,19,20,21,22,23) |
| InChIKey | JNUDZCSEVQARBL-UHFFFAOYSA-N |
| XLogP | 26.23 |
| TPSA | 724.21 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 57 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2854.35 |
| LogP ≤ 5 | 26.23 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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