C180H280Cl3N43O5S — CID 158135976
2-[4-[6-[bis(2-methylpropyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;1-[3-[[6-chloro-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 158135976) has the molecular formula C180H280Cl3N43O5S and a molecular weight of 3264.94 g/mol. Its IUPAC name is 2-[4-[6-[bis(2-methylpropyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;1-[3-[[6-chloro-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
| Compound Name | 2-[4-[6-[bis(2-methylpropyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;1-[3-[[6-chloro-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone |
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| PubChem CID | 158135976 |
| Molecular Formula | C180H280Cl3N43O5S |
| Molecular Weight | 3264.94 g/mol |
| Exact Mass | 3261.18 |
| IUPAC Name | 2-[4-[6-[bis(2-methylpropyl)amino]-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;1-[3-[[6-chloro-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine;6-chloro-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone |
| SMILES | CC(C)CN(CC(C)C)c1cc(N2CCN(CCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.CCCC(=O)N1CCN(c2cc(C)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(C(=O)c3cccs3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Clc1cc(NCCCN2CCCC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Clc1cc(NCCCN2CCOCC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.O=C1CCCN1CCCNc1cc(Cl)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1 |
| InChI | InChI=1S/C35H60N8O.C31H43N7OS.C30H47N7O.C28H42ClN7O.C28H44ClN7O.C28H44ClN7/c1-28(2)26-43(27-29(3)4)34-23-33(42-19-17-41(18-20-42)21-22-44)39-35(40-34)38-25-31-13-11-30(12-14-31)24-36-15-8-16-37-32-9-6-5-7-10-32;1-24-21-29(37-16-18-38(19-17-37)30(39)28-9-5-20-40-28)36-31(35-24)34-23-26-12-10-25(11-13-26)22-32-14-6-15-33-27-7-3-2-4-8-27;1-3-8-29(38)37-19-17-36(18-20-37)28-21-24(2)34-30(35-28)33-23-26-13-11-25(12-14-26)22-31-15-7-16-32-27-9-5-4-6-10-27;29-25-19-26(32-16-6-18-36-17-4-9-27(36)37)35-28(34-25)33-21-23-12-10-22(11-13-23)20-30-14-5-15-31-24-7-2-1-3-8-24;29-26-20-27(32-14-5-15-36-16-18-37-19-17-36)35-28(34-26)33-22-24-10-8-23(9-11-24)21-30-12-4-13-31-25-6-2-1-3-7-25;29-26-20-27(32-16-7-19-36-17-4-5-18-36)35-28(34-26)33-22-24-12-10-23(11-13-24)21-30-14-6-15-31-25-8-2-1-3-9-25/h11-14,23,28-29,32,36-37,44H,5-10,15-22,24-27H2,1-4H3,(H,38,39,40);5,9-13,20-21,27,32-33H,2-4,6-8,14-19,22-23H2,1H3,(H,34,35,36);11-14,21,27,31-32H,3-10,15-20,22-23H2,1-2H3,(H,33,34,35);10-13,19,24,30-31H,1-9,14-18,20-21H2,(H2,32,33,34,35);8-11,20,25,30-31H,1-7,12-19,21-22H2,(H2,32,33,34,35);10-13,20,25,30-31H,1-9,14-19,21-22H2,(H2,32,33,34,35) |
| InChIKey | FTIWKIUJMHJSOK-UHFFFAOYSA-N |
| XLogP | 27.68 |
| TPSA | 520.38 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 88 |
| Heavy Atoms | 232 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3264.94 |
| LogP ≤ 5 | 27.68 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 46 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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