C86H110B3Cl6F6N29O13 — CID 158718702
N-amino-methylboronamidic acid;6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;2-(difluoromethyl)-1H-benzimidazole;4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]morpholine;methyl-N-(oxan-4-ylamino)boronamidic acid;methyl-N-(oxan-4-ylideneamino)boronamidic acid;oxan-4-one;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde (PubChem CID 158718702) has the molecular formula C86H110B3Cl6F6N29O13 and a molecular weight of 2117.16 g/mol. Its IUPAC name is N-amino-methylboronamidic acid;6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;2-(difluoromethyl)-1H-benzimidazole;4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]morpholine;methyl-N-(oxan-4-ylamino)boronamidic acid;methyl-N-(oxan-4-ylideneamino)boronamidic acid;oxan-4-one;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde.
| Compound Name | N-amino-methylboronamidic acid;6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;2-(difluoromethyl)-1H-benzimidazole;4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]morpholine;methyl-N-(oxan-4-ylamino)boronamidic acid;methyl-N-(oxan-4-ylideneamino)boronamidic acid;oxan-4-one;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde |
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| PubChem CID | 158718702 |
| Molecular Formula | C86H110B3Cl6F6N29O13 |
| Molecular Weight | 2117.16 g/mol |
| Exact Mass | 2113.72 |
| IUPAC Name | N-amino-methylboronamidic acid;6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;2-(difluoromethyl)-1H-benzimidazole;4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]morpholine;methyl-N-(oxan-4-ylamino)boronamidic acid;methyl-N-(oxan-4-ylideneamino)boronamidic acid;oxan-4-one;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde |
| SMILES | CB(O)NN.CB(O)NN=C1CCOCC1.CB(O)NNC1CCOCC1.Clc1nc(Cl)c2cnn(C3CCOCC3)c2n1.FC(F)c1nc2ccccc2[nH]1.FC(F)c1nc2ccccc2n1-c1nc(Cl)nc2c1cnn2C1CCOCC1.FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc2c1cnn2C1CCOCC1.NNC1CCOCC1.O=C1CCOCC1.O=Cc1c(Cl)nc(Cl)nc1Cl |
| InChI | InChI=1S/C22H23F2N7O2.C18H15ClF2N6O.C10H10Cl2N4O.C8H6F2N2.C6H15BN2O2.C6H13BN2O2.C5HCl3N2O.C5H12N2O.C5H8O2.CH7BN2O/c23-18(24)21-26-16-3-1-2-4-17(16)30(21)19-15-13-25-31(14-5-9-32-10-6-14)20(15)28-22(27-19)29-7-11-33-12-8-29;19-18-24-15(26-13-4-2-1-3-12(13)23-17(26)14(20)21)11-9-22-27(16(11)25-18)10-5-7-28-8-6-10;11-8-7-5-13-16(6-1-3-17-4-2-6)9(7)15-10(12)14-8;9-7(10)8-11-5-3-1-2-4-6(5)12-8;2*1-7(10)9-8-6-2-4-11-5-3-6;6-3-2(1-11)4(7)10-5(8)9-3;6-7-5-1-3-8-4-2-5;6-5-1-3-7-4-2-5;1-2(5)4-3/h1-4,13-14,18H,5-12H2;1-4,9-10,14H,5-8H2;5-6H,1-4H2;1-4,7H,(H,11,12);6,8-10H,2-5H2,1H3;9-10H,2-5H2,1H3;1H;5,7H,1-4,6H2;1-4H2;4-5H,3H2,1H3 |
| InChIKey | IJQJHCLEXIQHGE-UHFFFAOYSA-N |
| XLogP | 12.41 |
| TPSA | 517.36 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 143 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2117.16 |
| LogP ≤ 5 | 12.41 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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