5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C33H33F3N8O2 — CID 146556050

About 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556050) has the molecular formula C33H33F3N8O2 and a molecular weight of 630.68 g/mol. Its IUPAC name is 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146556050
• Molecular Formula: C33H33F3N8O2
• Molecular Weight: 630.68 g/mol
• Exact Mass: 630.27
• IUPAC Name: 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(Oc2nc(-c3cccc(N)c3)nc3nn(C)cc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H33F3N8O2/c1-20-7-10-25(46-32-27-19-43(3)41-30(27)39-29(40-32)21-5-4-6-23(37)15-21)17-26(20)31(45)38-24-9-8-22(28(16-24)33(34,35)36)18-44-13-11-42(2)12-14-44/h4-10,15-17,19H,11-14,18,37H2,1-3H3,(H,38,45)
• InChIKey: YCYMHOYIKZYBEJ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.68
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556050) is 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(Oc2nc(-c3cccc(N)c3)nc3nn(C)cc23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.

What is the InChIKey of 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is YCYMHOYIKZYBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2/c1-20-7-10-25(46-32-27-19-43(3)41-30(27)39-29(40-32)21-5-4-6-23(37)15-21)17-26(20)31(45)38-24-9-8-22(28(16-24)33(34,35)36)18-44-13-11-42(2)12-14-44/h4-10,15-17,19H,11-14,18,37H2,1-3H3,(H,38,45).

What are the key properties of 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 630.68 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).