C128H122F2N20O8 — CID 157294674
2,5-bis(morpholin-4-ylmethyl)benzene-1,4-diol;2-[4-(4,5-diphenyl-3H-pyrrol-2-yl)phenyl]-4,5-diphenyl-1H-imidazole;N-[[4-[(2-fluoroanilino)methyl]phenyl]methyl]pyrimidin-2-amine;N-[[4-[[(5-fluoro-2-pyridinyl)amino]methyl]phenyl]methyl]pyrimidin-2-amine;N-(3-methoxyphenyl)-4-[2-(3-methoxyphenyl)acetyl]benzamide;N-[[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]pyrimidin-2-amine (PubChem CID 157294674) has the molecular formula C128H122F2N20O8 and a molecular weight of 2106.51 g/mol. Its IUPAC name is 2,5-bis(morpholin-4-ylmethyl)benzene-1,4-diol;2-[4-(4,5-diphenyl-3H-pyrrol-2-yl)phenyl]-4,5-diphenyl-1H-imidazole;N-[[4-[(2-fluoroanilino)methyl]phenyl]methyl]pyrimidin-2-amine;N-[[4-[[(5-fluoro-2-pyridinyl)amino]methyl]phenyl]methyl]pyrimidin-2-amine;N-(3-methoxyphenyl)-4-[2-(3-methoxyphenyl)acetyl]benzamide;N-[[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]pyrimidin-2-amine.
| Compound Name | 2,5-bis(morpholin-4-ylmethyl)benzene-1,4-diol;2-[4-(4,5-diphenyl-3H-pyrrol-2-yl)phenyl]-4,5-diphenyl-1H-imidazole;N-[[4-[(2-fluoroanilino)methyl]phenyl]methyl]pyrimidin-2-amine;N-[[4-[[(5-fluoro-2-pyridinyl)amino]methyl]phenyl]methyl]pyrimidin-2-amine;N-(3-methoxyphenyl)-4-[2-(3-methoxyphenyl)acetyl]benzamide;N-[[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]pyrimidin-2-amine |
|---|---|
| PubChem CID | 157294674 |
| Molecular Formula | C128H122F2N20O8 |
| Molecular Weight | 2106.51 g/mol |
| Exact Mass | 2104.97 |
| IUPAC Name | 2,5-bis(morpholin-4-ylmethyl)benzene-1,4-diol;2-[4-(4,5-diphenyl-3H-pyrrol-2-yl)phenyl]-4,5-diphenyl-1H-imidazole;N-[[4-[(2-fluoroanilino)methyl]phenyl]methyl]pyrimidin-2-amine;N-[[4-[[(5-fluoro-2-pyridinyl)amino]methyl]phenyl]methyl]pyrimidin-2-amine;N-(3-methoxyphenyl)-4-[2-(3-methoxyphenyl)acetyl]benzamide;N-[[4-[(pyridin-2-ylamino)methyl]phenyl]methyl]pyrimidin-2-amine |
| SMILES | COc1cccc(CC(=O)c2ccc(C(=O)Nc3cccc(OC)c3)cc2)c1.Fc1ccc(NCc2ccc(CNc3ncccn3)cc2)nc1.Fc1ccccc1NCc1ccc(CNc2ncccn2)cc1.Oc1cc(CN2CCOCC2)c(O)cc1CN1CCOCC1.c1ccc(C2=C(c3ccccc3)N=C(c3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)[nH]4)cc3)C2)cc1.c1ccc(NCc2ccc(CNc3ncccn3)cc2)nc1 |
| InChI | InChI=1S/C37H27N3.C23H21NO4.C18H17FN4.C17H16FN5.C17H17N5.C16H24N2O4/c1-5-13-26(14-6-1)32-25-33(38-34(32)28-15-7-2-8-16-28)27-21-23-31(24-22-27)37-39-35(29-17-9-3-10-18-29)36(40-37)30-19-11-4-12-20-30;1-27-20-7-3-5-16(13-20)14-22(25)17-9-11-18(12-10-17)23(26)24-19-6-4-8-21(15-19)28-2;19-16-4-1-2-5-17(16)22-12-14-6-8-15(9-7-14)13-23-18-20-10-3-11-21-18;18-15-6-7-16(22-12-15)21-10-13-2-4-14(5-3-13)11-23-17-19-8-1-9-20-17;1-2-9-18-16(4-1)21-12-14-5-7-15(8-6-14)13-22-17-19-10-3-11-20-17;19-15-10-14(12-18-3-7-22-8-4-18)16(20)9-13(15)11-17-1-5-21-6-2-17/h1-24H,25H2,(H,39,40);3-13,15H,14H2,1-2H3,(H,24,26);1-11,22H,12-13H2,(H,20,21,23);1-9,12H,10-11H2,(H,21,22)(H,19,20,23);1-11H,12-13H2,(H,18,21)(H,19,20,22);9-10,19-20H,1-8,11-12H2 |
| InChIKey | BBFCKQLJHVIIQN-UHFFFAOYSA-N |
| XLogP | 24.49 |
| TPSA | 346.37 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2106.51 |
| LogP ≤ 5 | 24.49 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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