C102H110Cl5F8N15O13P4 — CID 158100118
tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazoline;1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (PubChem CID 158100118) has the molecular formula C102H110Cl5F8N15O13P4 and a molecular weight of 2207.24 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazoline;1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.
| Compound Name | tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazoline;1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride |
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| PubChem CID | 158100118 |
| Molecular Formula | C102H110Cl5F8N15O13P4 |
| Molecular Weight | 2207.24 g/mol |
| Exact Mass | 2203.57 |
| IUPAC Name | tert-butyl 4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazoline;1-[4-[6-chloro-2-(dimethylphosphorylmethyl)-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride |
| SMILES | C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(CP(C)(C)=O)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(CP(C)(C)=O)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCCC3)nc(CP(C)(C)=O)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(CP(C)(C)=O)nc2c1F |
| InChI | InChI=1S/C27H32ClF2N4O4P.C25H26ClF2N4O3P.C24H24ClF2N4O3P.C23H25ClF2N3O2P.C3H3ClO/c1-27(2,3)38-26(35)34-12-10-33(11-13-34)25-16-14-17(28)21(22-18(29)8-7-9-19(22)37-4)23(30)24(16)31-20(32-25)15-39(5,6)36;1-5-20(33)31-9-11-32(12-10-31)25-15-13-16(26)21(22-17(27)7-6-8-18(22)35-2)23(28)24(15)29-19(30-25)14-36(3,4)34;1-4-19(33)30-8-10-31(11-9-30)24-14-12-15(25)20(21-16(26)6-5-7-17(21)32)22(27)23(14)28-18(29-24)13-35(2,3)34;1-31-17-9-7-8-16(25)20(17)19-15(24)12-14-22(21(19)26)27-18(13-32(2,3)30)28-23(14)29-10-5-4-6-11-29;1-2-3(4)5/h7-9,14H,10-13,15H2,1-6H3;5-8,13H,1,9-12,14H2,2-4H3;4-7,12,32H,1,8-11,13H2,2-3H3;7-9,12H,4-6,10-11,13H2,1-3H3;2H,1H2 |
| InChIKey | FPDQGUBMOCYLCR-UHFFFAOYSA-N |
| XLogP | 23.79 |
| TPSA | 319.51 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 147 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2207.24 |
| LogP ≤ 5 | 23.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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