C127H139Cl6N31O15S3 — CID 172923156
4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]-N'-hydroxybenzenecarboximidamide;6-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propoxy]pyridine-3-carboxamide;2-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propoxy]pyrimidine-4-carboxamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(2-methoxyethyl)benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(4-methylsulfonylphenoxy)propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[4-(oxan-4-ylsulfonyl)phenyl]ethyl]pyrimidine-2,4-diamine (PubChem CID 172923156) has the molecular formula C127H139Cl6N31O15S3 and a molecular weight of 2648.63 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]-N'-hydroxybenzenecarboximidamide;6-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propoxy]pyridine-3-carboxamide;2-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propoxy]pyrimidine-4-carboxamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(2-methoxyethyl)benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(4-methylsulfonylphenoxy)propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[4-(oxan-4-ylsulfonyl)phenyl]ethyl]pyrimidine-2,4-diamine.
| Compound Name | 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]-N'-hydroxybenzenecarboximidamide;6-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propoxy]pyridine-3-carboxamide;2-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propoxy]pyrimidine-4-carboxamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(2-methoxyethyl)benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(4-methylsulfonylphenoxy)propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[4-(oxan-4-ylsulfonyl)phenyl]ethyl]pyrimidine-2,4-diamine |
|---|---|
| PubChem CID | 172923156 |
| Molecular Formula | C127H139Cl6N31O15S3 |
| Molecular Weight | 2648.63 g/mol |
| Exact Mass | 2643.84 |
| IUPAC Name | 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]-N'-hydroxybenzenecarboximidamide;6-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propoxy]pyridine-3-carboxamide;2-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propoxy]pyrimidine-4-carboxamide;4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]-N-(2-methoxyethyl)benzenesulfonamide;6-(3-chloro-2-methylphenyl)-4-N-[3-(4-methylsulfonylphenoxy)propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[4-(oxan-4-ylsulfonyl)phenyl]ethyl]pyrimidine-2,4-diamine |
| SMILES | COCCNS(=O)(=O)c1ccc(CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(NCCCOc2ccc(C(N)=O)cn2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCCOc2ccc(S(C)(=O)=O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCCOc2nccc(C(N)=O)n2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCOc2ccc(/C(N)=N/O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCc2ccc(S(=O)(=O)C3CCOCC3)cc2)nc(N)n1 |
| InChI | InChI=1S/C24H27ClN4O3S.C23H27ClN4O3S.C21H23ClN4O3S.2C20H21ClN6O2.C19H20ClN7O2/c1-16-20(3-2-4-21(16)25)22-15-23(29-24(26)28-22)27-12-9-17-5-7-18(8-6-17)33(30,31)19-10-13-32-14-11-19;1-16-20(7-4-8-21(16)24)22-15-18(27-23(25)28-22)6-3-5-17-9-11-19(12-10-17)32(29,30)26-13-14-31-2;1-14-17(5-3-6-18(14)22)19-13-20(26-21(23)25-19)24-11-4-12-29-15-7-9-16(10-8-15)30(2,27)28;1-12-14(4-2-5-15(12)21)16-10-17(27-20(23)26-16)24-8-3-9-29-18-7-6-13(11-25-18)19(22)28;1-12-15(3-2-4-16(12)21)17-11-18(26-20(23)25-17)24-9-10-29-14-7-5-13(6-8-14)19(22)27-28;1-11-12(4-2-5-13(11)20)15-10-16(27-18(22)25-15)23-7-3-9-29-19-24-8-6-14(26-19)17(21)28/h2-8,15,19H,9-14H2,1H3,(H3,26,27,28,29);4,7-12,15,26H,3,5-6,13-14H2,1-2H3,(H2,25,27,28);3,5-10,13H,4,11-12H2,1-2H3,(H3,23,24,25,26);2,4-7,10-11H,3,8-9H2,1H3,(H2,22,28)(H3,23,24,26,27);2-8,11,28H,9-10H2,1H3,(H2,22,27)(H3,23,24,25,26);2,4-6,8,10H,3,7,9H2,1H3,(H2,21,28)(H3,22,23,25,27) |
| InChIKey | VQYYAYVQJVAKAN-UHFFFAOYSA-N |
| XLogP | 20.85 |
| TPSA | 724.24 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 182 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2648.63 |
| LogP ≤ 5 | 20.85 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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