4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
C97H83F2N37O7S2 — CID 157087887
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(NC(=O)Nc2cccc(-n3ncc4c(N)ncnc43)c2)c1.Cc1ccc(CNC(=O)c2ccc(-n3ncc4c(N)ncnc43)cc2)o1.Nc1ncnc2c1cnn2-c1cc(F)cc(F)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)NC2CCCC2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)c2cccs2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)c2ccsc2)c1
InChIInChI=1S/C19H17N7O2.C18H16N6O2.C17H19N7O.2C16H12N6OS.C11H7F2N5/c1-28-15-7-3-5-13(9-15)25-19(27)24-12-4-2-6-14(8-12)26-18-16(10-23-26)17(20)21-11-22-18;1-11-2-7-14(26-11)8-20-18(25)12-3-5-13(6-4-12)24-17-15(9-23-24)16(19)21-10-22-17;18-15-14-9-21-24(16(14)20-10-19-15)13-7-3-6-12(8-13)23-17(25)22-11-4-1-2-5-11;17-14-12-8-20-22(15(12)19-9-18-14)11-4-1-3-10(7-11)21-16(23)13-5-2-6-24-13;17-14-13-7-20-22(15(13)19-9-18-14)12-3-1-2-11(6-12)21-16(23)10-4-5-24-8-10;12-6-1-7(13)3-8(2-6)18-11-9(4-17-18)10(14)15-5-16-11/h2-11H,1H3,(H2,20,21,22)(H2,24,25,27);2-7,9-10H,8H2,1H3,(H,20,25)(H2,19,21,22);3,6-11H,1-2,4-5H2,(H2,18,19,20)(H2,22,23,25);2*1-9H,(H,21,23)(H2,17,18,19);1-5H,(H2,14,15,16)
InChIKeyAEHNDXQBDYCYKI-UHFFFAOYSA-N
MW1981.11 g/mol
LogP14.84
Rot. Bonds18
About 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 157087887) has the molecular formula C97H83F2N37O7S2 and a molecular weight of 1981.11 g/mol. Its IUPAC name is 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine |
|---|---|
| PubChem CID | 157087887 |
| Molecular Formula | C97H83F2N37O7S2 |
| Molecular Weight | 1981.11 g/mol |
| Exact Mass | 1979.67 |
| IUPAC Name | 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine |
| SMILES | COc1cccc(NC(=O)Nc2cccc(-n3ncc4c(N)ncnc43)c2)c1.Cc1ccc(CNC(=O)c2ccc(-n3ncc4c(N)ncnc43)cc2)o1.Nc1ncnc2c1cnn2-c1cc(F)cc(F)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)NC2CCCC2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)c2cccs2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)c2ccsc2)c1 |
| InChI | InChI=1S/C19H17N7O2.C18H16N6O2.C17H19N7O.2C16H12N6OS.C11H7F2N5/c1-28-15-7-3-5-13(9-15)25-19(27)24-12-4-2-6-14(8-12)26-18-16(10-23-26)17(20)21-11-22-18;1-11-2-7-14(26-11)8-20-18(25)12-3-5-13(6-4-12)24-17-15(9-23-24)16(19)21-10-22-17;18-15-14-9-21-24(16(14)20-10-19-15)13-7-3-6-12(8-13)23-17(25)22-11-4-1-2-5-11;17-14-12-8-20-22(15(12)19-9-18-14)11-4-1-3-10(7-11)21-16(23)13-5-2-6-24-13;17-14-13-7-20-22(15(13)19-9-18-14)12-3-1-2-11(6-12)21-16(23)10-4-5-24-8-10;12-6-1-7(13)3-8(2-6)18-11-9(4-17-18)10(14)15-5-16-11/h2-11H,1H3,(H2,20,21,22)(H2,24,25,27);2-7,9-10H,8H2,1H3,(H,20,25)(H2,19,21,22);3,6-11H,1-2,4-5H2,(H2,18,19,20)(H2,22,23,25);2*1-9H,(H,21,23)(H2,17,18,19);1-5H,(H2,14,15,16) |
| InChIKey | AEHNDXQBDYCYKI-UHFFFAOYSA-N |
| XLogP | 14.84 |
| TPSA | 609.65 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 145 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1981.11 |
| LogP ≤ 5 | 14.84 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 39 |
Frequently Asked Questions
What is the IUPAC name of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 157087887) is 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(NC(=O)Nc2cccc(-n3ncc4c(N)ncnc43)c2)c1.Cc1ccc(CNC(=O)c2ccc(-n3ncc4c(N)ncnc43)cc2)o1.Nc1ncnc2c1cnn2-c1cc(F)cc(F)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)NC2CCCC2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)c2cccs2)c1.Nc1ncnc2c1cnn2-c1cccc(NC(=O)c2ccsc2)c1.
What is the InChIKey of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AEHNDXQBDYCYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2.C18H16N6O2.C17H19N7O.2C16H12N6OS.C11H7F2N5/c1-28-15-7-3-5-13(9-15)25-19(27)24-12-4-2-6-14(8-12)26-18-16(10-23-26)17(20)21-11-22-18;1-11-2-7-14(26-11)8-20-18(25)12-3-5-13(6-4-12)24-17-15(9-23-24)16(19)21-10-22-17;18-15-14-9-21-24(16(14)20-10-19-15)13-7-3-6-12(8-13)23-17(25)22-11-4-1-2-5-11;17-14-12-8-20-22(15(12)19-9-18-14)11-4-1-3-10(7-11)21-16(23)13-5-2-6-24-13;17-14-13-7-20-22(15(13)19-9-18-14)12-3-1-2-11(6-12)21-16(23)10-4-5-24-8-10;12-6-1-7(13)3-8(2-6)18-11-9(4-17-18)10(14)15-5-16-11/h2-11H,1H3,(H2,20,21,22)(H2,24,25,27);2-7,9-10H,8H2,1H3,(H,20,25)(H2,19,21,22);3,6-11H,1-2,4-5H2,(H2,18,19,20)(H2,22,23,25);2*1-9H,(H,21,23)(H2,17,18,19);1-5H,(H2,14,15,16).
What are the key properties of 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1981.11 g/mol, XLogP of 14.84, 18 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-N-[(5-methylfuran-2-yl)methyl]benzamide;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-cyclopentylurea;1-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(3-methoxyphenyl)urea;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-2-carboxamide;N-[3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]thiophene-3-carboxamide;1-(3,5-difluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 157087887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157087887 — identifiers, structure, computed properties (public domain)
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