C124H189Cl2F4N31 — CID 158915909
6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[3-(cyclohexylamino)propyl]-4-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-fluoropyrimidine-2,4-diamine;4-N-[3-(cyclohexylamino)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 158915909) has the molecular formula C124H189Cl2F4N31 and a molecular weight of 2260.99 g/mol. Its IUPAC name is 6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[3-(cyclohexylamino)propyl]-4-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-fluoropyrimidine-2,4-diamine;4-N-[3-(cyclohexylamino)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.
| Compound Name | 6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[3-(cyclohexylamino)propyl]-4-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-fluoropyrimidine-2,4-diamine;4-N-[3-(cyclohexylamino)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine |
|---|---|
| PubChem CID | 158915909 |
| Molecular Formula | C124H189Cl2F4N31 |
| Molecular Weight | 2260.99 g/mol |
| Exact Mass | 2258.51 |
| IUPAC Name | 6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;6-chloro-2-N-[3-(cyclohexylamino)propyl]-4-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-5-fluoropyrimidine-2,4-diamine;4-N-[3-(cyclohexylamino)propyl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine |
| SMILES | Clc1cc(NCc2ccc(CNCCCNC3CCCCC3)cc2)nc(NCCCNC2CCCCC2)n1.FC(F)(F)c1ccnc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(Cl)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)ncc1F.c1cc(NCCCNC2CCCCC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1 |
| InChI | InChI=1S/C30H48ClN7.C30H49N7.C22H30F3N5.C21H31ClN6.C21H31FN6/c31-28-21-29(38-30(37-28)35-20-8-19-34-27-11-5-2-6-12-27)36-23-25-15-13-24(14-16-25)22-32-17-7-18-33-26-9-3-1-4-10-26;1-3-9-27(10-4-1)32-19-7-18-31-23-25-13-15-26(16-14-25)24-36-30-35-22-17-29(37-30)34-21-8-20-33-28-11-5-2-6-12-28;23-22(24,25)20-11-14-28-21(30-20)29-16-18-9-7-17(8-10-18)15-26-12-4-13-27-19-5-2-1-3-6-19;22-19-13-20(23)28-21(27-19)26-15-17-9-7-16(8-10-17)14-24-11-4-12-25-18-5-2-1-3-6-18;22-19-15-27-21(28-20(19)23)26-14-17-9-7-16(8-10-17)13-24-11-4-12-25-18-5-2-1-3-6-18/h13-16,21,26-27,32-34H,1-12,17-20,22-23H2,(H2,35,36,37,38);13-17,22,27-28,31-33H,1-12,18-21,23-24H2,(H2,34,35,36,37);7-11,14,19,26-27H,1-6,12-13,15-16H2,(H,28,29,30);7-10,13,18,24-25H,1-6,11-12,14-15H2,(H3,23,26,27,28);7-10,15,18,24-25H,1-6,11-14H2,(H3,23,26,27,28) |
| InChIKey | JHFNACKWXZBHIQ-UHFFFAOYSA-N |
| XLogP | 22.53 |
| TPSA | 409.51 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 161 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2260.99 |
| LogP ≤ 5 | 22.53 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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