C145H186N26O18 — CID 160659366
2-(2-ethenoxyethoxy)-1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]ethanone;O-(2-ethenoxyethyl)hydroxylamine;1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]ethanone;1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-(2-hydroxyethoxy)ethanone;N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;methyl 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-methylbenzoate (PubChem CID 160659366) has the molecular formula C145H186N26O18 and a molecular weight of 2581.25 g/mol. Its IUPAC name is 2-(2-ethenoxyethoxy)-1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]ethanone;O-(2-ethenoxyethyl)hydroxylamine;1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]ethanone;1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-(2-hydroxyethoxy)ethanone;N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;methyl 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-methylbenzoate.
| Compound Name | 2-(2-ethenoxyethoxy)-1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]ethanone;O-(2-ethenoxyethyl)hydroxylamine;1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]ethanone;1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-(2-hydroxyethoxy)ethanone;N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;methyl 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-methylbenzoate |
|---|---|
| PubChem CID | 160659366 |
| Molecular Formula | C145H186N26O18 |
| Molecular Weight | 2581.25 g/mol |
| Exact Mass | 2579.44 |
| IUPAC Name | 2-(2-ethenoxyethoxy)-1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]ethanone;O-(2-ethenoxyethyl)hydroxylamine;1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]ethanone;1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-(2-hydroxyethoxy)ethanone;N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;methyl 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate;methyl 3-methoxy-5-methylbenzoate |
| SMILES | C=COCCOCC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCN(CC)CC4)cc3)nc2)cc(OC)c1.C=COCCON.CCN1CCN(c2ccc(Nc3ncc(C)cn3)cc2)CC1.CCN1CCN(c2ccc(Nc3ncc(CCc4cc(OC)cc(C(=O)COCCO)c4)cn3)cc2)CC1.CCN1CCN(c2ccc(Nc3ncc(CCc4cc(OC)cc(C(=O)OC)c4)cn3)cc2)CC1.CCN1CCN(c2ccc(Nc3ncc(CCc4cc(OC)cc(C(C)=O)c4)cn3)cc2)CC1.COC(=O)c1cc(C)cc(OC)c1 |
| InChI | InChI=1S/C31H39N5O4.C29H37N5O4.C27H33N5O3.C27H33N5O2.C17H23N5.C10H12O3.C4H9NO2/c1-4-35-12-14-36(15-13-35)28-10-8-27(9-11-28)34-31-32-21-25(22-33-31)7-6-24-18-26(20-29(19-24)38-3)30(37)23-40-17-16-39-5-2;1-3-33-10-12-34(13-11-33)26-8-6-25(7-9-26)32-29-30-19-23(20-31-29)5-4-22-16-24(18-27(17-22)37-2)28(36)21-38-15-14-35;1-4-31-11-13-32(14-12-31)24-9-7-23(8-10-24)30-27-28-18-21(19-29-27)6-5-20-15-22(26(33)35-3)17-25(16-20)34-2;1-4-31-11-13-32(14-12-31)25-9-7-24(8-10-25)30-27-28-18-22(19-29-27)6-5-21-15-23(20(2)33)17-26(16-21)34-3;1-3-21-8-10-22(11-9-21)16-6-4-15(5-7-16)20-17-18-12-14(2)13-19-17;1-7-4-8(10(11)13-3)6-9(5-7)12-2;1-2-6-3-4-7-5/h5,8-11,18-22H,2,4,6-7,12-17,23H2,1,3H3,(H,32,33,34);6-9,16-20,35H,3-5,10-15,21H2,1-2H3,(H,30,31,32);7-10,15-19H,4-6,11-14H2,1-3H3,(H,28,29,30);7-10,15-19H,4-6,11-14H2,1-3H3,(H,28,29,30);4-7,12-13H,3,8-11H2,1-2H3,(H,18,19,20);4-6H,1-3H3;2H,1,3-5H2 |
| InChIKey | RLLWPLVCNUYCRI-UHFFFAOYSA-N |
| XLogP | 20.66 |
| TPSA | 463.81 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 189 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2581.25 |
| LogP ≤ 5 | 20.66 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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