C153H197BrN30O20 — CID 167673194
2-[4-[2-[[1-[3,3-bis(hydroxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-bromo-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone;5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]-3-nitropyrazole;5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;5-tert-butyl-3-nitro-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazole;[3-(5-tert-butyl-3-nitropyrazol-1-yl)-1-(hydroxymethyl)cyclobutyl]methanol (PubChem CID 167673194) has the molecular formula C153H197BrN30O20 and a molecular weight of 2856.35 g/mol. Its IUPAC name is 2-[4-[2-[[1-[3,3-bis(hydroxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-bromo-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone;5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]-3-nitropyrazole;5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;5-tert-butyl-3-nitro-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazole;[3-(5-tert-butyl-3-nitropyrazol-1-yl)-1-(hydroxymethyl)cyclobutyl]methanol.
| Compound Name | 2-[4-[2-[[1-[3,3-bis(hydroxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-bromo-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone;5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]-3-nitropyrazole;5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;5-tert-butyl-3-nitro-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazole;[3-(5-tert-butyl-3-nitropyrazol-1-yl)-1-(hydroxymethyl)cyclobutyl]methanol |
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| PubChem CID | 167673194 |
| Molecular Formula | C153H197BrN30O20 |
| Molecular Weight | 2856.35 g/mol |
| Exact Mass | 2853.45 |
| IUPAC Name | 2-[4-[2-[[1-[3,3-bis(hydroxymethyl)cyclobutyl]-5-tert-butylpyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;2-[4-(2-bromo-1-methylimidazo[4,5-b]pyridin-6-yl)oxy-2-pyridinyl]-1-cyclopropylethanone;5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]-3-nitropyrazole;5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]pyrazol-3-amine;2-[4-[2-[[5-tert-butyl-1-[3-ethyl-3-(phenylmethoxymethyl)cyclobutyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]-1-cyclopropylethanone;5-tert-butyl-3-nitro-1-(2-oxaspiro[3.3]heptan-6-yl)pyrazole;[3-(5-tert-butyl-3-nitropyrazol-1-yl)-1-(hydroxymethyl)cyclobutyl]methanol |
| SMILES | CC(C)(C)c1cc([N+](=O)[O-])nn1C1CC(CO)(CO)C1.CC(C)(C)c1cc([N+](=O)[O-])nn1C1CC2(COC2)C1.CCC1(COCc2ccccc2)CC(n2nc(N)cc2C(C)(C)C)C1.CCC1(COCc2ccccc2)CC(n2nc(Nc3nc4ncc(Oc5ccnc(CC(=O)C6CC6)c5)cc4n3C)cc2C(C)(C)C)C1.CCC1(COCc2ccccc2)CC(n2nc([N+](=O)[O-])cc2C(C)(C)C)C1.Cn1c(Br)nc2ncc(Oc3ccnc(CC(=O)C4CC4)c3)cc21.Cn1c(Nc2cc(C(C)(C)C)n(C3CC(CO)(CO)C3)n2)nc2ncc(Oc3ccnc(CC(=O)C4CC4)c3)cc21 |
| InChI | InChI=1S/C38H45N7O3.C30H37N7O4.C21H29N3O3.C21H31N3O.C17H15BrN4O2.C13H21N3O4.C13H19N3O3/c1-6-38(24-47-23-25-10-8-7-9-11-25)20-28(21-38)45-33(37(2,3)4)19-34(43-45)41-36-42-35-31(44(36)5)18-30(22-40-35)48-29-14-15-39-27(16-29)17-32(46)26-12-13-26;1-29(2,3)25-12-26(35-37(25)20-13-30(14-20,16-38)17-39)33-28-34-27-23(36(28)4)11-22(15-32-27)41-21-7-8-31-19(9-21)10-24(40)18-5-6-18;1-5-21(15-27-14-16-9-7-6-8-10-16)12-17(13-21)23-18(20(2,3)4)11-19(22-23)24(25)26;1-5-21(15-25-14-16-9-7-6-8-10-16)12-17(13-21)24-18(20(2,3)4)11-19(22)23-24;1-22-14-8-13(9-20-16(14)21-17(22)18)24-12-4-5-19-11(6-12)7-15(23)10-2-3-10;1-12(2,3)10-4-11(16(19)20)14-15(10)9-5-13(6-9,7-17)8-18;1-12(2,3)10-4-11(16(17)18)14-15(10)9-5-13(6-9)7-19-8-13/h7-11,14-16,18-19,22,26,28H,6,12-13,17,20-21,23-24H2,1-5H3,(H,40,41,42,43);7-9,11-12,15,18,20,38-39H,5-6,10,13-14,16-17H2,1-4H3,(H,32,33,34,35);6-11,17H,5,12-15H2,1-4H3;6-11,17H,5,12-15H2,1-4H3,(H2,22,23);4-6,8-10H,2-3,7H2,1H3;4,9,17-18H,5-8H2,1-3H3;4,9H,5-8H2,1-3H3 |
| InChIKey | UKVRAZSZCFENFG-UHFFFAOYSA-N |
| XLogP | 29.11 |
| TPSA | 613.96 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2856.35 |
| LogP ≤ 5 | 29.11 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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