C144H180N26O19 — CID 161203556
2-(2-ethenoxyethoxy)-1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]ethanone;O-(2-ethenoxyethyl)hydroxylamine;3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-(2-hydroxyethoxy)ethanone;methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate (PubChem CID 161203556) has the molecular formula C144H180N26O19 and a molecular weight of 2579.19 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;3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-(2-hydroxyethoxy)ethanone;methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate.
| 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;3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-(2-hydroxyethoxy)ethanone;methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate |
|---|---|
| PubChem CID | 161203556 |
| Molecular Formula | C144H180N26O19 |
| Molecular Weight | 2579.19 g/mol |
| Exact Mass | 2577.39 |
| 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;3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid;1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-(2-hydroxyethoxy)ethanone;methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate;methyl 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate |
| SMILES | C=COCCOCC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCN(CC)CC4)cc3)nc2)cc(OC)c1.C=COCCON.CCN1CCN(c2ccc(Nc3ncc(/C=C/c4cc(OC)cc(C(=O)OC)c4)cn3)cc2)CC1.CCN1CCN(c2ccc(Nc3ncc(CCc4cc(OC)cc(C(=O)COCCO)c4)cn3)cc2)CC1.CCN1CCN(c2ccc(Nc3ncc(CCc4cc(OC)cc(C(=O)O)c4)cn3)cc2)CC1.CCN1CCN(c2ccc(Nc3ncc(CCc4cc(OC)cc(C(=O)OC)c4)cn3)cc2)CC1 |
| InChI | InChI=1S/C31H39N5O4.C29H37N5O4.C27H33N5O3.C27H31N5O3.C26H31N5O3.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;2*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;1-3-30-10-12-31(13-11-30)23-8-6-22(7-9-23)29-26-27-17-20(18-28-26)5-4-19-14-21(25(32)33)16-24(15-19)34-2;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);5-10,15-19H,4,11-14H2,1-3H3,(H,28,29,30);6-9,14-18H,3-5,10-13H2,1-2H3,(H,32,33)(H,27,28,29);2H,1,3-5H2/b;;;6-5+;; |
| InChIKey | UVHMMPHLHSIQHV-XGANMGFESA-N |
| XLogP | 20.02 |
| TPSA | 484.04 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 189 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2579.19 |
| LogP ≤ 5 | 20.02 |
| H-Bond Donors ≤ 5 | 8 |
| 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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