3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide

C116H116F10N30O6 — CID 159154373

About 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide

3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide (PubChem CID 159154373) has the molecular formula C116H116F10N30O6 and a molecular weight of 2216.39 g/mol. Its IUPAC name is 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide
• PubChem CID: 159154373
• Molecular Formula: C116H116F10N30O6
• Molecular Weight: 2216.39 g/mol
• Exact Mass: 2214.95
• IUPAC Name: 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide
• SMILES: CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2F)c2c(N)ncnc21.CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2OC)c2c(N)ncnc21.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn([C@@H]2CCOC2)c2ncnc(N)c12.Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3nn(C(C)C)c4ncnc(N)c34)c2)cc1
• InChI: InChI=1S/C32H33F3N8O2.C30H31F3N8O2.C29H28F4N8O.C25H24N6O/c1-20-3-4-22(15-21(20)6-8-27-28-29(36)37-19-38-30(28)43(40-27)25-9-14-45-18-25)31(44)39-24-7-5-23(26(16-24)32(33,34)35)17-42-12-10-41(2)11-13-42;1-4-41-28-26(27(34)35-18-36-28)24(38-41)9-6-19-15-20(7-10-25(19)43-3)29(42)37-22-8-5-21(23(16-22)30(31,32)33)17-40-13-11-39(2)12-14-40;1-3-41-27-25(26(34)35-17-36-27)24(38-41)9-6-18-14-19(5-8-23(18)30)28(42)37-21-7-4-20(22(15-21)29(31,32)33)16-40-12-10-39(2)11-13-40;1-15(2)31-24-22(23(26)27-14-28-24)21(30-31)12-9-18-13-19(8-7-17(18)4)25(32)29-20-10-5-16(3)6-11-20/h3-5,7,15-16,19,25H,9-14,17-18H2,1-2H3,(H,39,44)(H2,36,37,38);5,7-8,10,15-16,18H,4,11-14,17H2,1-3H3,(H,37,42)(H2,34,35,36);4-5,7-8,14-15,17H,3,10-13,16H2,1-2H3,(H,37,42)(H2,34,35,36);5-8,10-11,13-15H,1-4H3,(H,29,32)(H2,26,27,28)/t25-;;;/m1.../s1
• InChIKey: KJRXWNWJKHBTMR-HZKZUFNGSA-N
• XLogP: 16.20
• TPSA: 432.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2216.39
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide?

The IUPAC name of 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide (CID 159154373) is 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide.

What is the SMILES notation for 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide?

The canonical SMILES for 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide is CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2F)c2c(N)ncnc21.CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2OC)c2c(N)ncnc21.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn([C@@H]2CCOC2)c2ncnc(N)c12.Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3nn(C(C)C)c4ncnc(N)c34)c2)cc1.

What is the InChIKey of 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide?

The InChIKey is KJRXWNWJKHBTMR-HZKZUFNGSA-N. The full InChI is InChI=1S/C32H33F3N8O2.C30H31F3N8O2.C29H28F4N8O.C25H24N6O/c1-20-3-4-22(15-21(20)6-8-27-28-29(36)37-19-38-30(28)43(40-27)25-9-14-45-18-25)31(44)39-24-7-5-23(26(16-24)32(33,34)35)17-42-12-10-41(2)11-13-42;1-4-41-28-26(27(34)35-18-36-28)24(38-41)9-6-19-15-20(7-10-25(19)43-3)29(42)37-22-8-5-21(23(16-22)30(31,32)33)17-40-13-11-39(2)12-14-40;1-3-41-27-25(26(34)35-17-36-27)24(38-41)9-6-18-14-19(5-8-23(18)30)28(42)37-21-7-4-20(22(15-21)29(31,32)33)16-40-12-10-39(2)11-13-40;1-15(2)31-24-22(23(26)27-14-28-24)21(30-31)12-9-18-13-19(8-7-17(18)4)25(32)29-20-10-5-16(3)6-11-20/h3-5,7,15-16,19,25H,9-14,17-18H2,1-2H3,(H,39,44)(H2,36,37,38);5,7-8,10,15-16,18H,4,11-14,17H2,1-3H3,(H,37,42)(H2,34,35,36);4-5,7-8,14-15,17H,3,10-13,16H2,1-2H3,(H,37,42)(H2,34,35,36);5-8,10-11,13-15H,1-4H3,(H,29,32)(H2,26,27,28)/t25-;;;/m1.../s1.

What are the key properties of 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide?

3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide has a molecular weight of 2216.39 g/mol, XLogP of 16.20, 19 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-[4-amino-1-[(3R)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 159154373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).