C126H140Cl2N22O25 — CID 159029435
[2-[2-(aminomethyl)-7-methyl-1-benzofuran-5-yl]pyrimidin-5-yl]-morpholin-4-ylmethanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;ethyl 2-[7-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]pyrimidine-5-carboxylate;2-[7-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]pyrimidine-5-carboxylic acid;morpholine (PubChem CID 159029435) has the molecular formula C126H140Cl2N22O25 and a molecular weight of 2433.54 g/mol. Its IUPAC name is [2-[2-(aminomethyl)-7-methyl-1-benzofuran-5-yl]pyrimidin-5-yl]-morpholin-4-ylmethanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;ethyl 2-[7-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]pyrimidine-5-carboxylate;2-[7-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]pyrimidine-5-carboxylic acid;morpholine.
| Compound Name | [2-[2-(aminomethyl)-7-methyl-1-benzofuran-5-yl]pyrimidin-5-yl]-morpholin-4-ylmethanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;ethyl 2-[7-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]pyrimidine-5-carboxylate;2-[7-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]pyrimidine-5-carboxylic acid;morpholine |
|---|---|
| PubChem CID | 159029435 |
| Molecular Formula | C126H140Cl2N22O25 |
| Molecular Weight | 2433.54 g/mol |
| Exact Mass | 2430.97 |
| IUPAC Name | [2-[2-(aminomethyl)-7-methyl-1-benzofuran-5-yl]pyrimidin-5-yl]-morpholin-4-ylmethanone;(E)-1-(6-amino-3-pyridinyl)-5-[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl N-[[7-methyl-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1-benzofuran-2-yl]methyl]carbamate;dichloromethane;ethyl 2-[7-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]pyrimidine-5-carboxylate;2-[7-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]pyrimidine-5-carboxylic acid;morpholine |
| SMILES | C1COCCN1.CCOC(=O)c1cnc(-c2cc(C)c3oc(CNC(=O)OC(C)(C)C)cc3c2)nc1.Cc1cc(-c2ncc(C(=O)N3CCOCC3)cn2)cc2cc(CCC(=O)/C=C/c3ccc(N)nc3)oc12.Cc1cc(-c2ncc(C(=O)N3CCOCC3)cn2)cc2cc(CN)oc12.Cc1cc(-c2ncc(C(=O)N3CCOCC3)cn2)cc2cc(CNC(=O)OC(C)(C)C)oc12.Cc1cc(-c2ncc(C(=O)O)cn2)cc2cc(CNC(=O)OC(C)(C)C)oc12.ClCCl.Nc1ccc(/C=C/C(=O)O)cn1 |
| InChI | InChI=1S/C28H27N5O4.C24H28N4O5.C22H25N3O5.C20H21N3O5.C19H20N4O3.C8H8N2O2.C4H9NO.CH2Cl2/c1-18-12-21(27-31-16-22(17-32-27)28(35)33-8-10-36-11-9-33)13-20-14-24(37-26(18)20)6-5-23(34)4-2-19-3-7-25(29)30-15-19;1-15-9-17(21-25-12-18(13-26-21)22(29)28-5-7-31-8-6-28)10-16-11-19(32-20(15)16)14-27-23(30)33-24(2,3)4;1-6-28-20(26)16-10-23-19(24-11-16)15-7-13(2)18-14(8-15)9-17(29-18)12-25-21(27)30-22(3,4)5;1-11-5-13(17-21-8-14(9-22-17)18(24)25)6-12-7-15(27-16(11)12)10-23-19(26)28-20(2,3)4;1-12-6-14(7-13-8-16(9-20)26-17(12)13)18-21-10-15(11-22-18)19(24)23-2-4-25-5-3-23;9-7-3-1-6(5-10-7)2-4-8(11)12;1-3-6-4-2-5-1;2-1-3/h2-4,7,12-17H,5-6,8-11H2,1H3,(H2,29,30);9-13H,5-8,14H2,1-4H3,(H,27,30);7-11H,6,12H2,1-5H3,(H,25,27);5-9H,10H2,1-4H3,(H,23,26)(H,24,25);6-8,10-11H,2-5,9,20H2,1H3;1-5H,(H2,9,10)(H,11,12);5H,1-4H2;1H2/b4-2+;;;;;4-2+;; |
| InChIKey | JURQOXHLZDEKIR-HZYIDOPJSA-N |
| XLogP | 19.80 |
| TPSA | 641.28 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 175 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2433.54 |
| LogP ≤ 5 | 19.80 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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