C170H267N45O4 — CID 160937158
2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethylbutyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(3-methylbutyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methyl 4-[[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]benzoate;4-methyl-6-(4-methylpiperazin-1-yl)-N-[[4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]phenyl]methyl]pyrimidin-2-amine (PubChem CID 160937158) has the molecular formula C170H267N45O4 and a molecular weight of 3005.32 g/mol. Its IUPAC name is 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethylbutyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(3-methylbutyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methyl 4-[[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]benzoate;4-methyl-6-(4-methylpiperazin-1-yl)-N-[[4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]phenyl]methyl]pyrimidin-2-amine.
| Compound Name | 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethylbutyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(3-methylbutyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methyl 4-[[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]benzoate;4-methyl-6-(4-methylpiperazin-1-yl)-N-[[4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]phenyl]methyl]pyrimidin-2-amine |
|---|---|
| PubChem CID | 160937158 |
| Molecular Formula | C170H267N45O4 |
| Molecular Weight | 3005.32 g/mol |
| Exact Mass | 3003.21 |
| IUPAC Name | 2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethylbutyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(3-methylbutyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;methyl 4-[[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]benzoate;4-methyl-6-(4-methylpiperazin-1-yl)-N-[[4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]phenyl]methyl]pyrimidin-2-amine |
| SMILES | CC(C)CCN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.CCC(CC)CN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COC(=O)c1ccc(CNc2nc(C)cc(N3CCN(CCO)CC3)n2)cc1.Cc1cc(N2CCN(C)CC2)nc(NCc2ccc(CNCCCN3CCCCC3C)cc2)n1.Cc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(c3ccccn3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1 |
| InChI | InChI=1S/C32H52N8O.C31H52N8.C30H43N9.C30H50N8.C27H43N7.C20H27N5O3/c1-27-24-31(40-18-16-38(17-19-40)14-15-39-20-22-41-23-21-39)37-32(36-27)35-26-29-10-8-28(9-11-29)25-33-12-5-13-34-30-6-3-2-4-7-30;1-3-25(4-2)24-38-17-19-39(20-18-38)30-21-29(32)36-31(37-30)35-23-27-13-11-26(12-14-27)22-33-15-8-16-34-28-9-6-5-7-10-28;31-27-21-29(39-19-17-38(18-20-39)28-9-4-5-15-34-28)37-30(36-27)35-23-25-12-10-24(11-13-25)22-32-14-6-16-33-26-7-2-1-3-8-26;1-24(2)13-16-37-17-19-38(20-18-37)29-21-28(31)35-30(36-29)34-23-26-11-9-25(10-12-26)22-32-14-6-15-33-27-7-4-3-5-8-27;1-22-19-26(34-17-15-32(3)16-18-34)31-27(30-22)29-21-25-10-8-24(9-11-25)20-28-12-6-14-33-13-5-4-7-23(33)2;1-15-13-18(25-9-7-24(8-10-25)11-12-26)23-20(22-15)21-14-16-3-5-17(6-4-16)19(27)28-2/h8-11,24,30,33-34H,2-7,12-23,25-26H2,1H3,(H,35,36,37);11-14,21,25,28,33-34H,3-10,15-20,22-24H2,1-2H3,(H3,32,35,36,37);4-5,9-13,15,21,26,32-33H,1-3,6-8,14,16-20,22-23H2,(H3,31,35,36,37);9-12,21,24,27,32-33H,3-8,13-20,22-23H2,1-2H3,(H3,31,34,35,36);8-11,19,23,28H,4-7,12-18,20-21H2,1-3H3,(H,29,30,31);3-6,13,26H,7-12,14H2,1-2H3,(H,21,22,23) |
| InChIKey | SUAHKECLXJLATA-UHFFFAOYSA-N |
| XLogP | 20.72 |
| TPSA | 527.20 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 72 |
| Heavy Atoms | 219 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3005.32 |
| LogP ≤ 5 | 20.72 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 49 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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