1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
C117H107F3N42O8 — CID 161184799
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)c1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CCc1[nH]nc2cc(-c3nn(C)c4ncnc(N)c34)ccc12.COc1cc(OC)cc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(OC(F)(F)F)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Cn1nc(-c2cccc3c2oc2ccccc23)c2c(N)ncnc21.Cn1nc(-c2ccco2)c2c(N)ncnc21
InChIInChI=1S/C18H13N5O.C18H15N5O.C15H15N7.C15H17N5O.C14H15N5O2.C14H13N5O.C13H10F3N5O.C10H9N5O/c1-23-18-14(17(19)20-9-21-18)15(22-23)12-7-4-6-11-10-5-2-3-8-13(10)24-16(11)12;1-23-18-15(17(19)20-11-21-18)16(22-23)12-7-9-14(10-8-12)24-13-5-3-2-4-6-13;1-3-10-9-5-4-8(6-11(9)20-19-10)13-12-14(16)17-7-18-15(12)22(2)21-13;1-9(2)21-11-6-4-10(5-7-11)13-12-14(16)17-8-18-15(12)20(3)19-13;1-19-14-11(13(15)16-7-17-14)12(18-19)8-4-9(20-2)6-10(5-8)21-3;1-8(20)9-3-5-10(6-4-9)12-11-13(15)16-7-17-14(11)19(2)18-12;1-21-12-9(11(17)18-6-19-12)10(20-21)7-2-4-8(5-3-7)22-13(14,15)16;1-15-10-7(9(11)12-5-13-10)8(14-15)6-3-2-4-16-6/h2-9H,1H3,(H2,19,20,21);2-11H,1H3,(H2,19,20,21);4-7H,3H2,1-2H3,(H,19,20)(H2,16,17,18);4-9H,1-3H3,(H2,16,17,18);4-7H,1-3H3,(H2,15,16,17);3-7H,1-2H3,(H2,15,16,17);2-6H,1H3,(H2,17,18,19);2-5H,1H3,(H2,11,12,13)
InChIKeyUSYGAZPYALEOPH-UHFFFAOYSA-N
MW2286.42 g/mol
LogP18.53
Rot. Bonds17
About 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 161184799) has the molecular formula C117H107F3N42O8 and a molecular weight of 2286.42 g/mol. Its IUPAC name is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine |
|---|---|
| PubChem CID | 161184799 |
| Molecular Formula | C117H107F3N42O8 |
| Molecular Weight | 2286.42 g/mol |
| Exact Mass | 2284.92 |
| IUPAC Name | 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine |
| SMILES | CC(=O)c1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CCc1[nH]nc2cc(-c3nn(C)c4ncnc(N)c34)ccc12.COc1cc(OC)cc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(OC(F)(F)F)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Cn1nc(-c2cccc3c2oc2ccccc23)c2c(N)ncnc21.Cn1nc(-c2ccco2)c2c(N)ncnc21 |
| InChI | InChI=1S/C18H13N5O.C18H15N5O.C15H15N7.C15H17N5O.C14H15N5O2.C14H13N5O.C13H10F3N5O.C10H9N5O/c1-23-18-14(17(19)20-9-21-18)15(22-23)12-7-4-6-11-10-5-2-3-8-13(10)24-16(11)12;1-23-18-15(17(19)20-11-21-18)16(22-23)12-7-9-14(10-8-12)24-13-5-3-2-4-6-13;1-3-10-9-5-4-8(6-11(9)20-19-10)13-12-14(16)17-7-18-15(12)22(2)21-13;1-9(2)21-11-6-4-10(5-7-11)13-12-14(16)17-8-18-15(12)20(3)19-13;1-19-14-11(13(15)16-7-17-14)12(18-19)8-4-9(20-2)6-10(5-8)21-3;1-8(20)9-3-5-10(6-4-9)12-11-13(15)16-7-17-14(11)19(2)18-12;1-21-12-9(11(17)18-6-19-12)10(20-21)7-2-4-8(5-3-7)22-13(14,15)16;1-15-10-7(9(11)12-5-13-10)8(14-15)6-3-2-4-16-6/h2-9H,1H3,(H2,19,20,21);2-11H,1H3,(H2,19,20,21);4-7H,3H2,1-2H3,(H,19,20)(H2,16,17,18);4-9H,1-3H3,(H2,16,17,18);4-7H,1-3H3,(H2,15,16,17);3-7H,1-2H3,(H2,15,16,17);2-6H,1H3,(H2,17,18,19);2-5H,1H3,(H2,11,12,13) |
| InChIKey | USYGAZPYALEOPH-UHFFFAOYSA-N |
| XLogP | 18.53 |
| TPSA | 675.14 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 170 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2286.42 |
| LogP ≤ 5 | 18.53 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 49 |
Frequently Asked Questions
What is the IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 161184799) is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)c1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CCc1[nH]nc2cc(-c3nn(C)c4ncnc(N)c34)ccc12.COc1cc(OC)cc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(OC(F)(F)F)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Cn1nc(-c2cccc3c2oc2ccccc23)c2c(N)ncnc21.Cn1nc(-c2ccco2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is USYGAZPYALEOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O.C18H15N5O.C15H15N7.C15H17N5O.C14H15N5O2.C14H13N5O.C13H10F3N5O.C10H9N5O/c1-23-18-14(17(19)20-9-21-18)15(22-23)12-7-4-6-11-10-5-2-3-8-13(10)24-16(11)12;1-23-18-15(17(19)20-11-21-18)16(22-23)12-7-9-14(10-8-12)24-13-5-3-2-4-6-13;1-3-10-9-5-4-8(6-11(9)20-19-10)13-12-14(16)17-7-18-15(12)22(2)21-13;1-9(2)21-11-6-4-10(5-7-11)13-12-14(16)17-8-18-15(12)20(3)19-13;1-19-14-11(13(15)16-7-17-14)12(18-19)8-4-9(20-2)6-10(5-8)21-3;1-8(20)9-3-5-10(6-4-9)12-11-13(15)16-7-17-14(11)19(2)18-12;1-21-12-9(11(17)18-6-19-12)10(20-21)7-2-4-8(5-3-7)22-13(14,15)16;1-15-10-7(9(11)12-5-13-10)8(14-15)6-3-2-4-16-6/h2-9H,1H3,(H2,19,20,21);2-11H,1H3,(H2,19,20,21);4-7H,3H2,1-2H3,(H,19,20)(H2,16,17,18);4-9H,1-3H3,(H2,16,17,18);4-7H,1-3H3,(H2,15,16,17);3-7H,1-2H3,(H2,15,16,17);2-6H,1H3,(H2,17,18,19);2-5H,1H3,(H2,11,12,13).
What are the key properties of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2286.42 g/mol, XLogP of 18.53, 17 rotatable bonds, 9 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-ethyl-2H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 161184799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161184799 — identifiers, structure, computed properties (public domain)
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