C177H312N50O8 — CID 159665689
4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide;2-[[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetic acid;2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;6-(4-benzylpiperazin-1-yl)-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 159665689) has the molecular formula C177H312N50O8 and a molecular weight of 3268.78 g/mol. Its IUPAC name is 4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide;2-[[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetic acid;2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;6-(4-benzylpiperazin-1-yl)-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidine-2,4-diamine.
| Compound Name | 4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide;2-[[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetic acid;2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;6-(4-benzylpiperazin-1-yl)-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidine-2,4-diamine |
|---|---|
| PubChem CID | 159665689 |
| Molecular Formula | C177H312N50O8 |
| Molecular Weight | 3268.78 g/mol |
| Exact Mass | 3266.55 |
| IUPAC Name | 4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide;2-[[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetic acid;2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethanol;3-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanoic acid;6-(4-benzylpiperazin-1-yl)-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methyl]-6-[4-(cyclohexylmethyl)piperazin-1-yl]pyrimidine-2,4-diamine |
| SMILES | CCCCNC(=O)N1CCN(c2cc(N)nc(NCC3CCC(CNCCCNC4CCCCC4)CC3)n2)CC1.Nc1cc(N2CCN(C(=O)CC(=O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCN(C(=O)NCC(=O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCN(CC3CCCCC3)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCN(CCO)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1.Nc1cc(N2CCN(Cc3ccccc3)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1 |
| InChI | InChI=1S/C32H58N8.C32H52N8.C30H55N9O.C28H49N9O3.C28H48N8O3.C27H50N8O/c2*33-30-22-31(40-20-18-39(19-21-40)25-28-8-3-1-4-9-28)38-32(37-30)36-24-27-14-12-26(13-15-27)23-34-16-7-17-35-29-10-5-2-6-11-29;1-2-3-15-34-30(40)39-19-17-38(18-20-39)28-21-27(31)36-29(37-28)35-23-25-12-10-24(11-13-25)22-32-14-7-16-33-26-8-5-4-6-9-26;29-24-17-25(36-13-15-37(16-14-36)28(40)33-20-26(38)39)35-27(34-24)32-19-22-9-7-21(8-10-22)18-30-11-4-12-31-23-5-2-1-3-6-23;29-24-17-25(35-13-15-36(16-14-35)26(37)18-27(38)39)34-28(33-24)32-20-22-9-7-21(8-10-22)19-30-11-4-12-31-23-5-2-1-3-6-23;28-25-19-26(35-15-13-34(14-16-35)17-18-36)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h22,26-29,34-35H,1-21,23-25H2,(H3,33,36,37,38);1,3-4,8-9,22,26-27,29,34-35H,2,5-7,10-21,23-25H2,(H3,33,36,37,38);21,24-26,32-33H,2-20,22-23H2,1H3,(H,34,40)(H3,31,35,36,37);17,21-23,30-31H,1-16,18-20H2,(H,33,40)(H,38,39)(H3,29,32,34,35);17,21-23,30-31H,1-16,18-20H2,(H,38,39)(H3,29,32,33,34);19,22-24,29-30,36H,1-18,20-21H2,(H3,28,31,32,33) |
| InChIKey | MTJGVOHJDXTXLR-UHFFFAOYSA-N |
| XLogP | 19.88 |
| TPSA | 736.32 Ų |
| H-Bond Donors | 29 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 79 |
| Heavy Atoms | 235 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3268.78 |
| LogP ≤ 5 | 19.88 |
| H-Bond Donors ≤ 5 | 29 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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