C129H152Cl7F9N40O23 — CID 159208876
tert-butyl N-[2-(5-amino-2-methylanilino)-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-chloro-4-isocyanato-2-methylbenzene;2,4-dichloro-5-fluoropyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride (PubChem CID 159208876) has the molecular formula C129H152Cl7F9N40O23 and a molecular weight of 3050.04 g/mol. Its IUPAC name is tert-butyl N-[2-(5-amino-2-methylanilino)-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-chloro-4-isocyanato-2-methylbenzene;2,4-dichloro-5-fluoropyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride.
| Compound Name | tert-butyl N-[2-(5-amino-2-methylanilino)-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-chloro-4-isocyanato-2-methylbenzene;2,4-dichloro-5-fluoropyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride |
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| PubChem CID | 159208876 |
| Molecular Formula | C129H152Cl7F9N40O23 |
| Molecular Weight | 3050.04 g/mol |
| Exact Mass | 3044.96 |
| IUPAC Name | tert-butyl N-[2-(5-amino-2-methylanilino)-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]-5-fluoropyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-chloro-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-chloro-4-isocyanato-2-methylbenzene;2,4-dichloro-5-fluoropyrimidine;methanol;2-methyl-5-nitroaniline;5-methyl-1H-pyrazol-3-amine;hydrochloride |
| SMILES | CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CO.CO.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Cl)ncc2F)nn1C(=O)OC(C)(C)C.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(N)ccc3C)ncc2F)n[nH]1.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)ncc2F)n[nH]1.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc([N+](=O)[O-])ccc3C)ncc2F)n[nH]1.Cc1cc(N)n[nH]1.Cc1cc(N=C=O)ccc1Cl.Cc1cc(Nc2nc(Cl)ncc2F)n[nH]1.Cc1ccc([N+](=O)[O-])cc1N.Cl.Fc1cnc(Cl)nc1Cl |
| InChI | InChI=1S/C28H27ClF4N8O3.C20H22FN7O4.C20H24FN7O2.C18H23ClFN5O4.C10H18O5.C8H7ClFN5.C8H6ClNO.C7H8N2O2.C4HCl2FN2.C4H7N3.2CH4O.ClH/c1-14-6-7-17(36-25(42)35-16-8-9-19(29)18(11-16)28(31,32)33)12-21(14)37-24-34-13-20(30)23(38-24)41(22-10-15(2)39-40-22)26(43)44-27(3,4)5;1-11-6-7-13(28(30)31)9-15(11)23-18-22-10-14(21)17(24-18)27(16-8-12(2)25-26-16)19(29)32-20(3,4)5;1-11-6-7-13(22)9-15(11)24-18-23-10-14(21)17(25-18)28(16-8-12(2)26-27-16)19(29)30-20(3,4)5;1-10-8-12(23-25(10)16(27)29-18(5,6)7)24(15(26)28-17(2,3)4)13-11(20)9-21-14(19)22-13;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-4-2-6(15-14-4)12-7-5(10)3-11-8(9)13-7;1-6-4-7(10-5-11)2-3-8(6)9;1-5-2-3-6(9(10)11)4-7(5)8;5-3-2(7)1-8-4(6)9-3;1-3-2-4(5)7-6-3;2*1-2;/h6-13H,1-5H3,(H,39,40)(H,34,37,38)(H2,35,36,42);6-10H,1-5H3,(H,25,26)(H,22,23,24);6-10H,22H2,1-5H3,(H,26,27)(H,23,24,25);8-9H,1-7H3;1-6H3;2-3H,1H3,(H2,11,12,13,14,15);2-4H,1H3;2-4H,8H2,1H3;1H;2H,1H3,(H3,5,6,7);2*2H,1H3;1H |
| InChIKey | WZPRNDHYACKTDC-UHFFFAOYSA-N |
| XLogP | 32.63 |
| TPSA | 845.67 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 208 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3050.04 |
| LogP ≤ 5 | 32.63 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 50 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'} |
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