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

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).