C119H124FN23O7S — CID 158399976
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-fluoro-3-methylphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;[1-[[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol;3-[4-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-ol;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 158399976) has the molecular formula C119H124FN23O7S and a molecular weight of 2039.52 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-fluoro-3-methylphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;[1-[[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol;3-[4-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-ol;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine.
| Compound Name | 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-fluoro-3-methylphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;[1-[[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol;3-[4-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-ol;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine |
|---|---|
| PubChem CID | 158399976 |
| Molecular Formula | C119H124FN23O7S |
| Molecular Weight | 2039.52 g/mol |
| Exact Mass | 2037.98 |
| IUPAC Name | 2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;2-N-(4-fluoro-3-methylphenyl)-4-N-(2-methyl-1H-inden-5-yl)pyrimidine-2,4-diamine;[1-[[3-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol;3-[4-[[4-[(2-methyl-1H-inden-5-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-1-ol;4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine |
| SMILES | CC1=Cc2cc(Nc3ccnc(Nc4ccc(CCCO)cc4)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4ccc(F)c(C)c4)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4ccc5c(c4)OCO5)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(CN5CCC(CO)CC5)c4)n3)ccc2C1.CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCN5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2C1 |
| InChI | InChI=1S/C27H32N6O3S.C27H31N5O.C23H24N4O.C21H19FN4.C21H18N4O2/c1-20-16-21-6-7-24(18-22(21)17-20)29-26-8-9-28-27(31-26)30-23-4-3-5-25(19-23)36-15-14-32-10-12-33(13-11-32)37(2,34)35;1-19-13-22-5-6-25(16-23(22)14-19)29-26-7-10-28-27(31-26)30-24-4-2-3-21(15-24)17-32-11-8-20(18-33)9-12-32;1-16-13-18-6-9-21(15-19(18)14-16)25-22-10-11-24-23(27-22)26-20-7-4-17(5-8-20)3-2-12-28;1-13-9-15-3-4-18(12-16(15)10-13)24-20-7-8-23-21(26-20)25-17-5-6-19(22)14(2)11-17;1-13-8-14-2-3-16(10-15(14)9-13)23-20-6-7-22-21(25-20)24-17-4-5-18-19(11-17)27-12-26-18/h3-9,17-19H,10-16H2,1-2H3,(H2,28,29,30,31);2-7,10,14-16,20,33H,8-9,11-13,17-18H2,1H3,(H2,28,29,30,31);4-11,14-15,28H,2-3,12-13H2,1H3,(H2,24,25,26,27);3-8,10-12H,9H2,1-2H3,(H2,23,24,25,26);2-7,9-11H,8,12H2,1H3,(H2,22,23,24,25) |
| InChIKey | GXZFCFBSJRPTKA-UHFFFAOYSA-N |
| XLogP | 23.88 |
| TPSA | 361.21 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 151 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2039.52 |
| LogP ≤ 5 | 23.88 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 29 |