3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
C73H79F2N25O6 — CID 159826208
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C(N)c1c(-c2ccc(OCC)c(F)c2)nn(C)c1C.CC(C)Oc1cccc(-c2nn(C)c3ncnc(N)c23)c1.COc1cc(F)cc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(N3CCOCC3)nc2)c2c(N)ncnc21.Cn1nc(-c2ccc3c(c2)OCCCO3)c2c(N)ncnc21
InChIInChI=1S/C15H18FN3O.C15H17N7O.C15H15N5O2.C15H17N5O.C13H12FN5O/c1-5-20-13-7-6-11(8-12(13)16)15-14(9(2)17)10(3)19(4)18-15;1-21-15-12(14(16)18-9-19-15)13(20-21)10-2-3-11(17-8-10)22-4-6-23-7-5-22;1-20-15-12(14(16)17-8-18-15)13(19-20)9-3-4-10-11(7-9)22-6-2-5-21-10;1-9(2)21-11-6-4-5-10(7-11)13-12-14(16)17-8-18-15(12)20(3)19-13;1-19-13-10(12(15)16-6-17-13)11(18-19)7-3-8(14)5-9(4-7)20-2/h6-8H,2,5,17H2,1,3-4H3;2-3,8-9H,4-7H2,1H3,(H2,16,18,19);3-4,7-8H,2,5-6H2,1H3,(H2,16,17,18);4-9H,1-3H3,(H2,16,17,18);3-6H,1-2H3,(H2,15,16,17)
InChIKeyNMWFNEJALIIGNW-UHFFFAOYSA-N
MW1440.60 g/mol
LogP9.64
Rot. Bonds12
About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159826208) has the molecular formula C73H79F2N25O6 and a molecular weight of 1440.60 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine |
|---|---|
| PubChem CID | 159826208 |
| Molecular Formula | C73H79F2N25O6 |
| Molecular Weight | 1440.60 g/mol |
| Exact Mass | 1439.66 |
| IUPAC Name | 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine |
| SMILES | C=C(N)c1c(-c2ccc(OCC)c(F)c2)nn(C)c1C.CC(C)Oc1cccc(-c2nn(C)c3ncnc(N)c23)c1.COc1cc(F)cc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(N3CCOCC3)nc2)c2c(N)ncnc21.Cn1nc(-c2ccc3c(c2)OCCCO3)c2c(N)ncnc21 |
| InChI | InChI=1S/C15H18FN3O.C15H17N7O.C15H15N5O2.C15H17N5O.C13H12FN5O/c1-5-20-13-7-6-11(8-12(13)16)15-14(9(2)17)10(3)19(4)18-15;1-21-15-12(14(16)18-9-19-15)13(20-21)10-2-3-11(17-8-10)22-4-6-23-7-5-22;1-20-15-12(14(16)17-8-18-15)13(19-20)9-3-4-10-11(7-9)22-6-2-5-21-10;1-9(2)21-11-6-4-5-10(7-11)13-12-14(16)17-8-18-15(12)20(3)19-13;1-19-13-10(12(15)16-6-17-13)11(18-19)7-3-8(14)5-9(4-7)20-2/h6-8H,2,5,17H2,1,3-4H3;2-3,8-9H,4-7H2,1H3,(H2,16,18,19);3-4,7-8H,2,5-6H2,1H3,(H2,16,17,18);4-9H,1-3H3,(H2,16,17,18);3-6H,1-2H3,(H2,15,16,17) |
| InChIKey | NMWFNEJALIIGNW-UHFFFAOYSA-N |
| XLogP | 9.64 |
| TPSA | 393.83 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 106 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1440.60 |
| LogP ≤ 5 | 9.64 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 31 |
Frequently Asked Questions
What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 159826208) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is C=C(N)c1c(-c2ccc(OCC)c(F)c2)nn(C)c1C.CC(C)Oc1cccc(-c2nn(C)c3ncnc(N)c23)c1.COc1cc(F)cc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(N3CCOCC3)nc2)c2c(N)ncnc21.Cn1nc(-c2ccc3c(c2)OCCCO3)c2c(N)ncnc21.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NMWFNEJALIIGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O.C15H17N7O.C15H15N5O2.C15H17N5O.C13H12FN5O/c1-5-20-13-7-6-11(8-12(13)16)15-14(9(2)17)10(3)19(4)18-15;1-21-15-12(14(16)18-9-19-15)13(20-21)10-2-3-11(17-8-10)22-4-6-23-7-5-22;1-20-15-12(14(16)17-8-18-15)13(19-20)9-3-4-10-11(7-9)22-6-2-5-21-10;1-9(2)21-11-6-4-5-10(7-11)13-12-14(16)17-8-18-15(12)20(3)19-13;1-19-13-10(12(15)16-6-17-13)11(18-19)7-3-8(14)5-9(4-7)20-2/h6-8H,2,5,17H2,1,3-4H3;2-3,8-9H,4-7H2,1H3,(H2,16,18,19);3-4,7-8H,2,5-6H2,1H3,(H2,16,17,18);4-9H,1-3H3,(H2,16,17,18);3-6H,1-2H3,(H2,15,16,17).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1440.60 g/mol, XLogP of 9.64, 12 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(4-ethoxy-3-fluorophenyl)-1,5-dimethylpyrazol-4-yl]ethenamine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159826208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159826208 — identifiers, structure, computed properties (public domain)
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