3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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
C104H94N38O5 — CID 159433853
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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
SMILESCC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CCc1[nH]nc2cc(-c3nn(C)c4ncnc(N)c34)ccc12.Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21.Cn1nc(-c2ccc3c(c2)CCO3)c2c(N)ncnc21.Cn1nc(-c2cccc3c2oc2ccccc23)c2c(N)ncnc21.Cn1nc(-c2ccco2)c2c(N)ncnc21
InChIInChI=1S/C18H13N5O.C18H15N5O.C15H15N7.C15H17N5O.C14H12N6.C14H13N5O.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;1-20-14-11(13(15)17-7-18-14)12(19-20)9-2-3-10-8(6-9)4-5-16-10;1-19-14-11(13(15)16-7-17-14)12(18-19)9-2-3-10-8(6-9)4-5-20-10;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);2-7,16H,1H3,(H2,15,17,18);2-3,6-7H,4-5H2,1H3,(H2,15,16,17);2-5H,1H3,(H2,11,12,13)
InChIKeyLRHZMOCHSUZLEG-UHFFFAOYSA-N
MW1956.16 g/mol
LogP16.21
Rot. Bonds12
About 3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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
3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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 (PubChem CID 159433853) has the molecular formula C104H94N38O5 and a molecular weight of 1956.16 g/mol. Its IUPAC name is 3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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.
Molecular Properties
| Compound Name | 3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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 |
|---|---|
| PubChem CID | 159433853 |
| Molecular Formula | C104H94N38O5 |
| Molecular Weight | 1956.16 g/mol |
| Exact Mass | 1954.83 |
| IUPAC Name | 3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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 |
| SMILES | CC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CCc1[nH]nc2cc(-c3nn(C)c4ncnc(N)c34)ccc12.Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21.Cn1nc(-c2ccc3c(c2)CCO3)c2c(N)ncnc21.Cn1nc(-c2cccc3c2oc2ccccc23)c2c(N)ncnc21.Cn1nc(-c2ccco2)c2c(N)ncnc21 |
| InChI | InChI=1S/C18H13N5O.C18H15N5O.C15H15N7.C15H17N5O.C14H12N6.C14H13N5O.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;1-20-14-11(13(15)17-7-18-14)12(19-20)9-2-3-10-8(6-9)4-5-16-10;1-19-14-11(13(15)16-7-17-14)12(18-19)9-2-3-10-8(6-9)4-5-20-10;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);2-7,16H,1H3,(H2,15,17,18);2-3,6-7H,4-5H2,1H3,(H2,15,16,17);2-5H,1H3,(H2,11,12,13) |
| InChIKey | LRHZMOCHSUZLEG-UHFFFAOYSA-N |
| XLogP | 16.21 |
| TPSA | 585.78 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 147 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1956.16 |
| LogP ≤ 5 | 16.21 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 41 |
Frequently Asked Questions
What is the IUPAC name of 3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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?
The IUPAC name of 3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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 (CID 159433853) is 3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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.
What is the SMILES notation for 3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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?
The canonical SMILES for 3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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 is CC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CCc1[nH]nc2cc(-c3nn(C)c4ncnc(N)c34)ccc12.Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21.Cn1nc(-c2ccc3c(c2)CCO3)c2c(N)ncnc21.Cn1nc(-c2cccc3c2oc2ccccc23)c2c(N)ncnc21.Cn1nc(-c2ccco2)c2c(N)ncnc21.
What is the InChIKey of 3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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?
The InChIKey is LRHZMOCHSUZLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O.C18H15N5O.C15H15N7.C15H17N5O.C14H12N6.C14H13N5O.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;1-20-14-11(13(15)17-7-18-14)12(19-20)9-2-3-10-8(6-9)4-5-16-10;1-19-14-11(13(15)16-7-17-14)12(18-19)9-2-3-10-8(6-9)4-5-20-10;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);2-7,16H,1H3,(H2,15,17,18);2-3,6-7H,4-5H2,1H3,(H2,15,16,17);2-5H,1H3,(H2,11,12,13).
What are the key properties of 3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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?
3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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 has a molecular weight of 1956.16 g/mol, XLogP of 16.21, 12 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-4-yl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dihydro-1-benzofuran-5-yl)-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;3-(1H-indol-5-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 is sourced from PubChem (CID 159433853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159433853 — identifiers, structure, computed properties (public domain)
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