3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
C108H84ClF12N25O5 — CID 164972417
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccc(Cl)c2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccc(N)c2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccc(O)c2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccccc2)nc2c1cnn2C
InChIInChI=1S/C27H20ClF3N6O.C27H22F3N7O.C27H21F3N6O2.C27H21F3N6O/c1-15-9-10-17(26(38)33-20-8-4-6-18(13-20)27(29,30)31)12-22(15)34-24-21-14-32-37(2)25(21)36-23(35-24)16-5-3-7-19(28)11-16;1-15-9-10-17(26(38)33-20-8-4-6-18(13-20)27(28,29)30)12-22(15)34-24-21-14-32-37(2)25(21)36-23(35-24)16-5-3-7-19(31)11-16;1-15-9-10-17(26(38)32-19-7-4-6-18(13-19)27(28,29)30)12-22(15)33-24-21-14-31-36(2)25(21)35-23(34-24)16-5-3-8-20(37)11-16;1-16-11-12-18(26(37)32-20-10-6-9-19(14-20)27(28,29)30)13-22(16)33-24-21-15-31-36(2)25(21)35-23(34-24)17-7-4-3-5-8-17/h3-14H,1-2H3,(H,33,38)(H,34,35,36);3-14H,31H2,1-2H3,(H,33,38)(H,34,35,36);3-14,37H,1-2H3,(H,32,38)(H,33,34,35);3-15H,1-2H3,(H,32,37)(H,33,34,35)
InChIKeyDHUUNTBBVLEEAC-UHFFFAOYSA-N
MW2075.46 g/mol
LogP25.35
Rot. Bonds20
About 3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 164972417) has the molecular formula C108H84ClF12N25O5 and a molecular weight of 2075.46 g/mol. Its IUPAC name is 3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide |
|---|---|
| PubChem CID | 164972417 |
| Molecular Formula | C108H84ClF12N25O5 |
| Molecular Weight | 2075.46 g/mol |
| Exact Mass | 2073.66 |
| IUPAC Name | 3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide |
| SMILES | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccc(Cl)c2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccc(N)c2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccc(O)c2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccccc2)nc2c1cnn2C |
| InChI | InChI=1S/C27H20ClF3N6O.C27H22F3N7O.C27H21F3N6O2.C27H21F3N6O/c1-15-9-10-17(26(38)33-20-8-4-6-18(13-20)27(29,30)31)12-22(15)34-24-21-14-32-37(2)25(21)36-23(35-24)16-5-3-7-19(28)11-16;1-15-9-10-17(26(38)33-20-8-4-6-18(13-20)27(28,29)30)12-22(15)34-24-21-14-32-37(2)25(21)36-23(35-24)16-5-3-7-19(31)11-16;1-15-9-10-17(26(38)32-19-7-4-6-18(13-19)27(28,29)30)12-22(15)33-24-21-14-31-36(2)25(21)35-23(34-24)16-5-3-8-20(37)11-16;1-16-11-12-18(26(37)32-20-10-6-9-19(14-20)27(28,29)30)13-22(16)33-24-21-15-31-36(2)25(21)35-23(34-24)17-7-4-3-5-8-17/h3-14H,1-2H3,(H,33,38)(H,34,35,36);3-14H,31H2,1-2H3,(H,33,38)(H,34,35,36);3-14,37H,1-2H3,(H,32,38)(H,33,34,35);3-15H,1-2H3,(H,32,37)(H,33,34,35) |
| InChIKey | DHUUNTBBVLEEAC-UHFFFAOYSA-N |
| XLogP | 25.35 |
| TPSA | 385.17 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 151 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2075.46 |
| LogP ≤ 5 | 25.35 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 164972417) is 3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccc(Cl)c2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccc(N)c2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccc(O)c2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccccc2)nc2c1cnn2C.
What is the InChIKey of 3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DHUUNTBBVLEEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N6O.C27H22F3N7O.C27H21F3N6O2.C27H21F3N6O/c1-15-9-10-17(26(38)33-20-8-4-6-18(13-20)27(29,30)31)12-22(15)34-24-21-14-32-37(2)25(21)36-23(35-24)16-5-3-7-19(28)11-16;1-15-9-10-17(26(38)33-20-8-4-6-18(13-20)27(28,29)30)12-22(15)34-24-21-14-32-37(2)25(21)36-23(35-24)16-5-3-7-19(31)11-16;1-15-9-10-17(26(38)32-19-7-4-6-18(13-19)27(28,29)30)12-22(15)33-24-21-14-31-36(2)25(21)35-23(34-24)16-5-3-8-20(37)11-16;1-16-11-12-18(26(37)32-20-10-6-9-19(14-20)27(28,29)30)13-22(16)33-24-21-15-31-36(2)25(21)35-23(34-24)17-7-4-3-5-8-17/h3-14H,1-2H3,(H,33,38)(H,34,35,36);3-14H,31H2,1-2H3,(H,33,38)(H,34,35,36);3-14,37H,1-2H3,(H,32,38)(H,33,34,35);3-15H,1-2H3,(H,32,37)(H,33,34,35).
What are the key properties of 3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2075.46 g/mol, XLogP of 25.35, 20 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-aminophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(1-methyl-6-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 164972417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164972417 — identifiers, structure, computed properties (public domain)
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