C150H163N27O9S2 — CID 159707611
1-cyclopropyl-3-[3-[[4-[(2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]propan-2-one;N-[3-[2-(dimethylamino)ethylsulfonyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)methyl]pyrimidin-2-amine;N-[2-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 159707611) has the molecular formula C150H163N27O9S2 and a molecular weight of 2552.27 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-[[4-[(2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]propan-2-one;N-[3-[2-(dimethylamino)ethylsulfonyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)methyl]pyrimidin-2-amine;N-[2-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine.
| Compound Name | 1-cyclopropyl-3-[3-[[4-[(2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]propan-2-one;N-[3-[2-(dimethylamino)ethylsulfonyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)methyl]pyrimidin-2-amine;N-[2-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine |
|---|---|
| PubChem CID | 159707611 |
| Molecular Formula | C150H163N27O9S2 |
| Molecular Weight | 2552.27 g/mol |
| Exact Mass | 2550.26 |
| IUPAC Name | 1-cyclopropyl-3-[3-[[4-[(2-methyl-1H-indol-5-yl)methyl]pyrimidin-2-yl]methyl]phenyl]propan-2-one;N-[3-[2-(dimethylamino)ethylsulfonyl]phenyl]-4-[(2-methyl-1H-inden-5-yl)methyl]pyrimidin-2-amine;N-[2-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]pyrimidin-4-yl]-2-methyl-1H-indol-5-amine;N-[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidine-2,4-diamine;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine |
| SMILES | CC1=Cc2cc(Cc3ccnc(Nc4cccc(S(=O)(=O)CCN(C)C)c4)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(NS(C)(=O)=O)c4)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OC5CCN(C)CC5)c4)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCN5CCOCC5)c4)n3)ccc2C1.Cc1cc2cc(Cc3ccnc(Cc4cccc(CC(=O)CC5CC5)c4)n3)ccc2[nH]1.Cc1cc2cc(Nc3ccnc(Cc4cccc(OCCCN(C)C)c4)n3)ccc2[nH]1 |
| InChI | InChI=1S/C27H27N3O.C26H29N5O2.C26H29N5O.C25H29N5O.C25H28N4O2S.C21H21N5O2S/c1-18-11-23-13-22(7-8-26(23)29-18)14-24-9-10-28-27(30-24)17-21-4-2-3-20(12-21)16-25(31)15-19-5-6-19;1-19-15-20-5-6-23(17-21(20)16-19)28-25-7-8-27-26(30-25)29-22-3-2-4-24(18-22)33-14-11-31-9-12-32-13-10-31;1-18-14-19-6-7-22(16-20(19)15-18)28-25-8-11-27-26(30-25)29-21-4-3-5-24(17-21)32-23-9-12-31(2)13-10-23;1-18-14-20-17-21(8-9-23(20)27-18)28-24-10-11-26-25(29-24)16-19-6-4-7-22(15-19)31-13-5-12-30(2)3;1-18-13-20-8-7-19(15-21(20)14-18)16-23-9-10-26-25(28-23)27-22-5-4-6-24(17-22)32(30,31)12-11-29(2)3;1-14-10-15-6-7-18(12-16(15)11-14)23-20-8-9-22-21(25-20)24-17-4-3-5-19(13-17)26-29(2,27)28/h2-4,7-13,19,29H,5-6,14-17H2,1H3;2-8,16-18H,9-15H2,1H3,(H2,27,28,29,30);3-8,11,15-17,23H,9-10,12-14H2,1-2H3,(H2,27,28,29,30);4,6-11,14-15,17,27H,5,12-13,16H2,1-3H3,(H,26,28,29);4-10,14-15,17H,11-13,16H2,1-3H3,(H,26,27,28);3-9,11-13,26H,10H2,1-2H3,(H2,22,23,24,25) |
| InChIKey | MYKOGBAWUNSYED-UHFFFAOYSA-N |
| XLogP | 28.72 |
| TPSA | 429.76 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 188 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2552.27 |
| LogP ≤ 5 | 28.72 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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