N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-isocyanopyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;ethyl 3-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate
C136H93F12N37O11 — CID 162150534
Data last refreshed: (MolForge compound catalog, from PubChem)
About N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-isocyanopyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;ethyl 3-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate
N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-isocyanopyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;ethyl 3-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 162150534) has the molecular formula C136H93F12N37O11 and a molecular weight of 2649.46 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-isocyanopyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;ethyl 3-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate.
Molecular Properties
| Compound Name | N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-isocyanopyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;ethyl 3-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate |
|---|---|
| PubChem CID | 162150534 |
| Molecular Formula | C136H93F12N37O11 |
| Molecular Weight | 2649.46 g/mol |
| Exact Mass | 2647.77 |
| IUPAC Name | N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-5-isocyanopyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-pyridin-2-yl-1H-pyrazol-3-yl)pyrimidin-4-amine;ethyl 3-[[6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-yl]amino]-1H-pyrazole-5-carboxylate |
| SMILES | [C-]#[N+]c1c(Nc2cc(-c3ccc4c(c3)OCO4)[nH]n2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2cc(-c3ccccc3)[nH]n2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2cc(-c3ccccn3)[nH]n2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2cc(-c3ccco3)[nH]n2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2cc(/C=C/C)[nH]n2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.[C-]#[N+]c1c(Nc2cc(C(=O)OCC)[nH]n2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2 |
| InChI | InChI=1S/C25H16F2N6O3.C24H16F2N6O.C23H15F2N7O.C22H14F2N6O2.C21H16F2N6O3.C21H16F2N6O/c1-12-5-14-15(6-12)22(27)20(8-16(14)26)36-25-23(28-2)24(29-10-30-25)31-21-9-17(32-33-21)13-3-4-18-19(7-13)35-11-34-18;1-13-8-15-16(9-13)21(26)19(10-17(15)25)33-24-22(27-2)23(28-12-29-24)30-20-11-18(31-32-20)14-6-4-3-5-7-14;1-12-7-13-14(8-12)20(25)18(9-15(13)24)33-23-21(26-2)22(28-11-29-23)30-19-10-17(31-32-19)16-5-3-4-6-27-16;1-11-6-12-13(7-11)19(24)17(8-14(12)23)32-22-20(25-2)21(26-10-27-22)28-18-9-15(29-30-18)16-4-3-5-31-16;1-4-31-21(30)14-8-16(29-28-14)27-19-18(24-3)20(26-9-25-19)32-15-7-13(22)11-5-10(2)6-12(11)17(15)23;1-4-5-12-8-17(29-28-12)27-20-19(24-3)21(26-10-25-20)30-16-9-15(22)13-6-11(2)7-14(13)18(16)23/h3-4,6-10H,5,11H2,1H3,(H2,29,30,31,32,33);3-7,9-12H,8H2,1H3,(H2,28,29,30,31,32);3-6,8-11H,7H2,1H3,(H2,28,29,30,31,32);3-5,7-10H,6H2,1H3,(H2,26,27,28,29,30);6-9H,4-5H2,1-2H3,(H2,25,26,27,28,29);4-5,7-10H,6H2,1-2H3,(H2,25,26,27,28,29)/b;;;;;5-4+ |
| InChIKey | ZLDLMSZWYDPMSI-GNNFJEGJSA-N |
| XLogP | 33.74 |
| TPSA | 551.27 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 196 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2649.46 |
| LogP ≤ 5 | 33.74 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 36 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
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Sources
- PubChem CID 162150534 — identifiers, structure, computed properties (public domain)
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