C177H284N48O10S3 — CID 160578288
2-[2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[1-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperidin-4-yl]ethanol;6-(4-butylsulfonylpiperazin-1-yl)-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine (PubChem CID 160578288) has the molecular formula C177H284N48O10S3 and a molecular weight of 3340.75 g/mol. Its IUPAC name is 2-[2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[1-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperidin-4-yl]ethanol;6-(4-butylsulfonylpiperazin-1-yl)-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine.
| Compound Name | 2-[2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[1-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperidin-4-yl]ethanol;6-(4-butylsulfonylpiperazin-1-yl)-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine |
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| PubChem CID | 160578288 |
| Molecular Formula | C177H284N48O10S3 |
| Molecular Weight | 3340.75 g/mol |
| Exact Mass | 3338.24 |
| IUPAC Name | 2-[2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethanol;2-[1-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperidin-4-yl]ethanol;6-(4-butylsulfonylpiperazin-1-yl)-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[3-[[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine |
| SMILES | CCCCS(=O)(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.COCCN1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Nc1cc(N2CCC(CCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(CCOCCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(S(=O)(=O)c3cccs3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.O=C1CCCN1CCCNc1cc(N2CCN(CCO)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1 |
| InChI | InChI=1S/C34H55N9O2.C29H42N8O2S2.C29H48N8O2S.C29H48N8O2.C28H46N8O.C28H45N7O/c44-24-23-41-19-21-42(22-20-41)32-25-31(37-16-6-18-43-17-4-9-33(43)45)39-34(40-32)38-27-29-12-10-28(11-13-29)26-35-14-5-15-36-30-7-2-1-3-8-30;30-26-20-27(36-15-17-37(18-16-36)41(38,39)28-8-4-19-40-28)35-29(34-26)33-22-24-11-9-23(10-12-24)21-31-13-5-14-32-25-6-2-1-3-7-25;1-2-3-20-40(38,39)37-18-16-36(17-19-37)28-21-27(30)34-29(35-28)33-23-25-12-10-24(11-13-25)22-31-14-7-15-32-26-8-5-4-6-9-26;30-27-21-28(37-15-13-36(14-16-37)17-19-39-20-18-38)35-29(34-27)33-23-25-9-7-24(8-10-25)22-31-11-4-12-32-26-5-2-1-3-6-26;1-37-19-18-35-14-16-36(17-15-35)27-20-26(29)33-28(34-27)32-22-24-10-8-23(9-11-24)21-30-12-5-13-31-25-6-3-2-4-7-25;29-26-19-27(35-16-11-22(12-17-35)13-18-36)34-28(33-26)32-21-24-9-7-23(8-10-24)20-30-14-4-15-31-25-5-2-1-3-6-25/h10-13,25,30,35-36,44H,1-9,14-24,26-27H2,(H2,37,38,39,40);4,8-12,19-20,25,31-32H,1-3,5-7,13-18,21-22H2,(H3,30,33,34,35);10-13,21,26,31-32H,2-9,14-20,22-23H2,1H3,(H3,30,33,34,35);7-10,21,26,31-32,38H,1-6,11-20,22-23H2,(H3,30,33,34,35);8-11,20,25,30-31H,2-7,12-19,21-22H2,1H3,(H3,29,32,33,34);7-10,19,22,25,30-31,36H,1-6,11-18,20-21H2,(H3,29,32,33,34) |
| InChIKey | RBLCAHVGKPZFBE-UHFFFAOYSA-N |
| XLogP | 18.72 |
| TPSA | 716.73 Ų |
| H-Bond Donors | 27 |
| H-Bond Acceptors | 56 |
| Rotatable Bonds | 89 |
| Heavy Atoms | 238 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3340.75 |
| LogP ≤ 5 | 18.72 |
| H-Bond Donors ≤ 5 | 27 |
| H-Bond Acceptors ≤ 10 | 56 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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