2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone

C124H114F6N28O5 — CID 164996981

About 2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone

2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone (PubChem CID 164996981) has the molecular formula C124H114F6N28O5 and a molecular weight of 2190.45 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone
• PubChem CID: 164996981
• Molecular Formula: C124H114F6N28O5
• Molecular Weight: 2190.45 g/mol
• Exact Mass: 2188.94
• IUPAC Name: 2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone
• SMILES: CC(=O)c1ccc(CC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)nc4c3cnn4C)c2)cc1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C.Cc1ccc(C(=O)Cc2ccc(N3CCCCC3)cc2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C.Cc1ccn(-c2cc(CC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C33H33F3N8O.C32H26F3N7O.C31H31N7O.C28H24N6O2/c1-21-6-8-23(17-28(21)39-31-26-19-38-43(3)32(26)41-30(40-31)24-5-4-10-37-18-24)29(45)16-22-7-9-25(27(15-22)33(34,35)36)20-44-13-11-42(2)12-14-44;1-19-8-10-42(18-19)25-12-21(11-24(15-25)32(33,34)35)13-28(43)22-7-6-20(2)27(14-22)38-30-26-17-37-41(3)31(26)40-29(39-30)23-5-4-9-36-16-23;1-21-8-11-23(28(39)17-22-9-12-25(13-10-22)38-15-4-3-5-16-38)18-27(21)34-30-26-20-33-37(2)31(26)36-29(35-30)24-7-6-14-32-19-24;1-17-6-9-21(25(36)13-19-7-10-20(11-8-19)18(2)35)14-24(17)31-27-23-16-30-34(3)28(23)33-26(32-27)22-5-4-12-29-15-22/h4-10,15,17-19H,11-14,16,20H2,1-3H3,(H,39,40,41);4-12,14-18H,13H2,1-3H3,(H,38,39,40);6-14,18-20H,3-5,15-17H2,1-2H3,(H,34,35,36);4-12,14-16H,13H2,1-3H3,(H,31,32,33)
• InChIKey: HRPWCXYUKARTHK-UHFFFAOYSA-N
• XLogP: 23.69
• TPSA: 374.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2190.45
LogP ≤ 5	23.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone?

The IUPAC name of 2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone (CID 164996981) is 2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone.

What is the SMILES notation for 2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone?

The canonical SMILES for 2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone is CC(=O)c1ccc(CC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)nc4c3cnn4C)c2)cc1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C.Cc1ccc(C(=O)Cc2ccc(N3CCCCC3)cc2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C.Cc1ccn(-c2cc(CC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc(C(F)(F)F)c2)c1.

What is the InChIKey of 2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone?

The InChIKey is HRPWCXYUKARTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O.C32H26F3N7O.C31H31N7O.C28H24N6O2/c1-21-6-8-23(17-28(21)39-31-26-19-38-43(3)32(26)41-30(40-31)24-5-4-10-37-18-24)29(45)16-22-7-9-25(27(15-22)33(34,35)36)20-44-13-11-42(2)12-14-44;1-19-8-10-42(18-19)25-12-21(11-24(15-25)32(33,34)35)13-28(43)22-7-6-20(2)27(14-22)38-30-26-17-37-41(3)31(26)40-29(39-30)23-5-4-9-36-16-23;1-21-8-11-23(28(39)17-22-9-12-25(13-10-22)38-15-4-3-5-16-38)18-27(21)34-30-26-20-33-37(2)31(26)36-29(35-30)24-7-6-14-32-19-24;1-17-6-9-21(25(36)13-19-7-10-20(11-8-19)18(2)35)14-24(17)31-27-23-16-30-34(3)28(23)33-26(32-27)22-5-4-12-29-15-22/h4-10,15,17-19H,11-14,16,20H2,1-3H3,(H,39,40,41);4-12,14-18H,13H2,1-3H3,(H,38,39,40);6-14,18-20H,3-5,15-17H2,1-2H3,(H,34,35,36);4-12,14-16H,13H2,1-3H3,(H,31,32,33).

What are the key properties of 2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone?

2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone has a molecular weight of 2190.45 g/mol, XLogP of 23.69, 29 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-(4-piperidin-1-ylphenyl)ethanone is sourced from PubChem (CID 164996981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).