C185H292N48O7 — CID 159072299
4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone;N-tert-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;N-cyclohexyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 159072299) has the molecular formula C185H292N48O7 and a molecular weight of 3300.70 g/mol. Its IUPAC name is 4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone;N-tert-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;N-cyclohexyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide.
| Compound Name | 4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone;N-tert-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;N-cyclohexyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide |
|---|---|
| PubChem CID | 159072299 |
| Molecular Formula | C185H292N48O7 |
| Molecular Weight | 3300.70 g/mol |
| Exact Mass | 3298.40 |
| IUPAC Name | 4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]-N-butylpiperazine-1-carboxamide;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone;N-tert-butyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide;[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone;1-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one;N-cyclohexyl-4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxamide |
| SMILES | CCCCNC(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Cc1cc(N2CCN(C(=O)C3CC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(C(=O)CC(C)C)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(C(=O)NC(C)(C)C)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Cc1cc(N2CCN(C(=O)NC3CCCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(C(=O)N3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1 |
| InChI | InChI=1S/C33H52N8O.C31H50N8O.C31H49N7O.C30H47N9O2.C30H49N9O.C30H45N7O/c1-26-23-31(40-19-21-41(22-20-40)33(42)38-30-11-6-3-7-12-30)39-32(37-26)36-25-28-15-13-27(14-16-28)24-34-17-8-18-35-29-9-4-2-5-10-29;1-24-21-28(38-17-19-39(20-18-38)30(40)37-31(2,3)4)36-29(35-24)34-23-26-13-11-25(12-14-26)22-32-15-8-16-33-27-9-6-5-7-10-27;1-24(2)20-30(39)38-18-16-37(17-19-38)29-21-25(3)35-31(36-29)34-23-27-12-10-26(11-13-27)22-32-14-7-15-33-28-8-5-4-6-9-28;31-27-21-28(37-13-15-38(16-14-37)30(40)39-17-19-41-20-18-39)36-29(35-27)34-23-25-9-7-24(8-10-25)22-32-11-4-12-33-26-5-2-1-3-6-26;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;1-23-20-28(36-16-18-37(19-17-36)29(38)26-12-13-26)35-30(34-23)33-22-25-10-8-24(9-11-25)21-31-14-5-15-32-27-6-3-2-4-7-27/h13-16,23,29-30,34-35H,2-12,17-22,24-25H2,1H3,(H,38,42)(H,36,37,39);11-14,21,27,32-33H,5-10,15-20,22-23H2,1-4H3,(H,37,40)(H,34,35,36);10-13,21,24,28,32-33H,4-9,14-20,22-23H2,1-3H3,(H,34,35,36);7-10,21,26,32-33H,1-6,11-20,22-23H2,(H3,31,34,35,36);10-13,21,26,32-33H,2-9,14-20,22-23H2,1H3,(H,34,40)(H3,31,35,36,37);8-11,20,26-27,31-32H,2-7,12-19,21-22H2,1H3,(H,33,34,35) |
| InChIKey | JZUUZCQSIXNBRR-UHFFFAOYSA-N |
| XLogP | 24.10 |
| TPSA | 613.12 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 73 |
| Heavy Atoms | 240 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3300.70 |
| LogP ≤ 5 | 24.10 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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