C116H107BBr2Cl6N20O21 — CID 157171305
6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride (PubChem CID 157171305) has the molecular formula C116H107BBr2Cl6N20O21 and a molecular weight of 2500.59 g/mol. Its IUPAC name is 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride.
| Compound Name | 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride |
|---|---|
| PubChem CID | 157171305 |
| Molecular Formula | C116H107BBr2Cl6N20O21 |
| Molecular Weight | 2500.59 g/mol |
| Exact Mass | 2494.45 |
| IUPAC Name | 6-amino-3-(azetidin-3-yl)-8-chloro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-one;6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;tert-butyl 3-(6-amino-7-bromo-8-chloro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;tert-butyl 3-[6-amino-8-chloro-7-(3-hydroxynaphthalen-1-yl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;tert-butyl 3-(7-bromo-8-chloro-6-nitro-4-oxoquinazolin-3-yl)azetidine-1-carboxylate;(3-hydroxynaphthalen-1-yl)boronic acid;prop-2-enoyl chloride |
| SMILES | C=CC(=O)Cl.C=CC(=O)N1CC(n2cnc3c(Cl)c(-c4cc(O)cc5ccccc45)c(N)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(-c4cc(O)cc5ccccc45)c(N)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(Br)c(N)cc3c2=O)C1.CC(C)(C)OC(=O)N1CC(n2cnc3c(Cl)c(Br)c([N+](=O)[O-])cc3c2=O)C1.Nc1cc2c(=O)n(C3CNC3)cnc2c(Cl)c1-c1cc(O)cc2ccccc12.OB(O)c1cc(O)cc2ccccc12 |
| InChI | InChI=1S/C26H25ClN4O4.C24H19ClN4O3.C21H17ClN4O2.C16H16BrClN4O5.C16H18BrClN4O3.C10H9BO3.C3H3ClO/c1-26(2,3)35-25(34)30-11-15(12-30)31-13-29-23-19(24(31)33)10-20(28)21(22(23)27)18-9-16(32)8-14-6-4-5-7-17(14)18;1-2-20(31)28-10-14(11-28)29-12-27-23-18(24(29)32)9-19(26)21(22(23)25)17-8-15(30)7-13-5-3-4-6-16(13)17;22-19-18(15-6-13(27)5-11-3-1-2-4-14(11)15)17(23)7-16-20(19)25-10-26(21(16)28)12-8-24-9-12;1-16(2,3)27-15(24)20-5-8(6-20)21-7-19-13-9(14(21)23)4-10(22(25)26)11(17)12(13)18;1-16(2,3)25-15(24)21-5-8(6-21)22-7-20-13-9(14(22)23)4-10(19)11(17)12(13)18;12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14;1-2-3(4)5/h4-10,13,15,32H,11-12,28H2,1-3H3;2-9,12,14,30H,1,10-11,26H2;1-7,10,12,24,27H,8-9,23H2;4,7-8H,5-6H2,1-3H3;4,7-8H,5-6,19H2,1-3H3;1-6,12-14H;2H,1H2 |
| InChIKey | ANMOIKCNAPXLBR-UHFFFAOYSA-N |
| XLogP | 19.84 |
| TPSA | 581.08 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 166 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2500.59 |
| LogP ≤ 5 | 19.84 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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