C178H304N54O9 — CID 159399319
2-[2-[4-[6-amino-2-[(cyclohexylamino)methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[(cyclohexylamino)methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[(cyclohexylamino)methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N-[3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propyl]pentanamide;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 159399319) has the molecular formula C178H304N54O9 and a molecular weight of 3344.76 g/mol. Its IUPAC name is 2-[2-[4-[6-amino-2-[(cyclohexylamino)methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[(cyclohexylamino)methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[(cyclohexylamino)methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N-[3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propyl]pentanamide;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine.
| Compound Name | 2-[2-[4-[6-amino-2-[(cyclohexylamino)methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[(cyclohexylamino)methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[(cyclohexylamino)methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N-[3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propyl]pentanamide;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine |
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| PubChem CID | 159399319 |
| Molecular Formula | C178H304N54O9 |
| Molecular Weight | 3344.76 g/mol |
| Exact Mass | 3342.50 |
| IUPAC Name | 2-[2-[4-[6-amino-2-[(cyclohexylamino)methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[2-[4-[6-amino-2-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-N-[(cyclohexylamino)methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[(cyclohexylamino)methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N-[3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]amino]propyl]pentanamide;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[3-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine |
| SMILES | CCCCC(=O)NCCCNc1cc(C)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.CCOCCN1CCN(c2cc(N)nc(NCNC3CCCCC3)n2)CC1.CCOCCN1CCN(c2cc(N)nc(NCc3cccc(CNCCCNC4CCCCC4)c3)n2)CC1.Nc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCNC2CCCCC2)n1.Nc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2cccc(CNCCCNC3CCCCC3)c2)n1.Nc1cc(N2CCN(CCOCCO)CC2)nc(NCNC2CCCCC2)n1.Nc1cc(N2CCN(CCOCCO)CC2)nc(NCc2cccc(CNCCCNC3CCCCC3)c2)n1 |
| InChI | InChI=1S/C31H51N9O.C30H49N7O.C29H48N8O2.C29H48N8O.C21H38N8O.C19H35N7O2.C19H35N7O/c32-29-23-30(40-16-14-38(15-17-40)12-13-39-18-20-41-21-19-39)37-31(36-29)35-25-27-7-4-6-26(22-27)24-33-10-5-11-34-28-8-2-1-3-9-28;1-3-4-12-29(38)34-20-9-19-33-28-21-24(2)36-30(37-28)35-23-26-15-13-25(14-16-26)22-31-17-8-18-32-27-10-6-5-7-11-27;30-27-21-28(37-14-12-36(13-15-37)16-18-39-19-17-38)35-29(34-27)33-23-25-7-4-6-24(20-25)22-31-10-5-11-32-26-8-2-1-3-9-26;1-2-38-19-18-36-14-16-37(17-15-36)28-21-27(30)34-29(35-28)33-23-25-9-6-8-24(20-25)22-31-12-7-13-32-26-10-4-3-5-11-26;22-19-16-20(26-21(25-19)24-17-23-18-4-2-1-3-5-18)29-10-8-27(9-11-29)6-7-28-12-14-30-15-13-28;20-17-14-18(26-8-6-25(7-9-26)10-12-28-13-11-27)24-19(23-17)22-15-21-16-4-2-1-3-5-16;1-2-27-13-12-25-8-10-26(11-9-25)18-14-17(20)23-19(24-18)22-15-21-16-6-4-3-5-7-16/h4,6-7,22-23,28,33-34H,1-3,5,8-21,24-25H2,(H3,32,35,36,37);13-16,21,27,31-32H,3-12,17-20,22-23H2,1-2H3,(H,34,38)(H2,33,35,36,37);4,6-7,20-21,26,31-32,38H,1-3,5,8-19,22-23H2,(H3,30,33,34,35);6,8-9,20-21,26,31-32H,2-5,7,10-19,22-23H2,1H3,(H3,30,33,34,35);16,18,23H,1-15,17H2,(H3,22,24,25,26);14,16,21,27H,1-13,15H2,(H3,20,22,23,24);14,16,21H,2-13,15H2,1H3,(H3,20,22,23,24) |
| InChIKey | LNDFZAMJOATNDN-UHFFFAOYSA-N |
| XLogP | 15.66 |
| TPSA | 735.45 Ų |
| H-Bond Donors | 28 |
| H-Bond Acceptors | 62 |
| Rotatable Bonds | 90 |
| Heavy Atoms | 241 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3344.76 |
| LogP ≤ 5 | 15.66 |
| H-Bond Donors ≤ 5 | 28 |
| H-Bond Acceptors ≤ 10 | 62 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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