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

C32H30ClF3N8O2 — CID 146555651

About 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-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-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146555651) has the molecular formula C32H30ClF3N8O2 and a molecular weight of 651.09 g/mol. Its IUPAC name is 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-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-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146555651
• Molecular Formula: C32H30ClF3N8O2
• Molecular Weight: 651.09 g/mol
• Exact Mass: 650.21
• IUPAC Name: 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccc(N)c5)nc5nn(C)cc45)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H30ClF3N8O2/c1-42-10-12-44(13-11-42)17-20-6-7-22(15-26(20)32(34,35)36)38-30(45)24-16-23(8-9-27(24)33)46-31-25-18-43(2)41-29(25)39-28(40-31)19-4-3-5-21(37)14-19/h3-9,14-16,18H,10-13,17,37H2,1-2H3,(H,38,45)
• InChIKey: XJQJIZOADVHKPM-UHFFFAOYSA-N
• XLogP: 6.08
• 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	651.09
LogP ≤ 5	6.08
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-chloro-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-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146555651) is 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-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-chloro-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-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5cccc(N)c5)nc5nn(C)cc45)ccc3Cl)cc2C(F)(F)F)CC1.

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

The InChIKey is XJQJIZOADVHKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N8O2/c1-42-10-12-44(13-11-42)17-20-6-7-22(15-26(20)32(34,35)36)38-30(45)24-16-23(8-9-27(24)33)46-31-25-18-43(2)41-29(25)39-28(40-31)19-4-3-5-21(37)14-19/h3-9,14-16,18H,10-13,17,37H2,1-2H3,(H,38,45).

What are the key properties of 5-[6-(3-aminophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-2-chloro-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-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 651.09 g/mol, XLogP of 6.08, 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-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146555651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).