C200H291ClN46O2 — CID 157235977
N-[[4-[[[4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;N-[[4-[[[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-cyclohexylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine (PubChem CID 157235977) has the molecular formula C200H291ClN46O2 and a molecular weight of 3407.30 g/mol. Its IUPAC name is N-[[4-[[[4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;N-[[4-[[[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-cyclohexylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine.
| Compound Name | N-[[4-[[[4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;N-[[4-[[[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-cyclohexylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine |
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| PubChem CID | 157235977 |
| Molecular Formula | C200H291ClN46O2 |
| Molecular Weight | 3407.30 g/mol |
| Exact Mass | 3404.38 |
| IUPAC Name | N-[[4-[[[4-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;N-[[4-[[[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]-N'-cyclohexylpropane-1,3-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-cyclohexylpiperazin-1-yl)pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-ethoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;N'-cyclohexyl-N-[[4-[[[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine;N'-cyclohexyl-N-[[4-[[[4-methyl-6-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]pyrimidin-2-yl]amino]methyl]phenyl]methyl]propane-1,3-diamine |
| SMILES | CCOCCN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COc1cccc(CN2CCN(c3cc(C)nc(NCc4ccc(CNCCCNC5CCCCC5)cc4)n3)CC2)c1.Cc1cc(N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(Cc3cccc(Cl)c3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(C3CCCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1 |
| InChI | InChI=1S/C39H51N7.C34H47N9.C34H49N7O.C33H46ClN7.C31H50N8.C29H48N8O/c1-31-27-38(46-25-23-45(24-26-46)30-34-17-19-36(20-18-34)35-9-4-2-5-10-35)44-39(43-31)42-29-33-15-13-32(14-16-33)28-40-21-8-22-41-37-11-6-3-7-12-37;1-26-22-33(43-20-18-42(19-21-43)25-32-39-30-10-5-6-11-31(30)40-32)41-34(38-26)37-24-28-14-12-27(13-15-28)23-35-16-7-17-36-29-8-3-2-4-9-29;1-27-22-33(41-20-18-40(19-21-41)26-30-8-6-11-32(23-30)42-2)39-34(38-27)37-25-29-14-12-28(13-15-29)24-35-16-7-17-36-31-9-4-3-5-10-31;1-26-21-32(41-19-17-40(18-20-41)25-29-7-5-8-30(34)22-29)39-33(38-26)37-24-28-13-11-27(12-14-28)23-35-15-6-16-36-31-9-3-2-4-10-31;32-29-22-30(39-20-18-38(19-21-39)28-10-5-2-6-11-28)37-31(36-29)35-24-26-14-12-25(13-15-26)23-33-16-7-17-34-27-8-3-1-4-9-27;1-2-38-20-19-36-15-17-37(18-16-36)28-21-27(30)34-29(35-28)33-23-25-11-9-24(10-12-25)22-31-13-6-14-32-26-7-4-3-5-8-26/h2,4-5,9-10,13-20,27,37,40-41H,3,6-8,11-12,21-26,28-30H2,1H3,(H,42,43,44);5-6,10-15,22,29,35-36H,2-4,7-9,16-21,23-25H2,1H3,(H,39,40)(H,37,38,41);6,8,11-15,22-23,31,35-36H,3-5,7,9-10,16-21,24-26H2,1-2H3,(H,37,38,39);5,7-8,11-14,21-22,31,35-36H,2-4,6,9-10,15-20,23-25H2,1H3,(H,37,38,39);12-15,22,27-28,33-34H,1-11,16-21,23-24H2,(H3,32,35,36,37);9-12,21,26,31-32H,2-8,13-20,22-23H2,1H3,(H3,30,33,34,35) |
| InChIKey | AUQGOMOCQOCPPD-UHFFFAOYSA-N |
| XLogP | 30.45 |
| TPSA | 509.28 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 81 |
| Heavy Atoms | 249 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3407.30 |
| LogP ≤ 5 | 30.45 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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