3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C27H24F3N7O — CID 122419266

About 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 122419266) has the molecular formula C27H24F3N7O and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 122419266
• Molecular Formula: C27H24F3N7O
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.20
• IUPAC Name: 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: CN1CCC(n2nc(C#Cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C27H24F3N7O/c1-36-12-10-21(11-13-36)37-25-23(24(31)32-16-33-25)22(35-37)9-8-17-4-2-5-18(14-17)26(38)34-20-7-3-6-19(15-20)27(28,29)30/h2-7,14-16,21H,10-13H2,1H3,(H,34,38)(H2,31,32,33)
• InChIKey: BAQSJCQSINVKPT-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 122419266) is 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide is CN1CCC(n2nc(C#Cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)c3c(N)ncnc32)CC1.

What is the InChIKey of 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is BAQSJCQSINVKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O/c1-36-12-10-21(11-13-36)37-25-23(24(31)32-16-33-25)22(35-37)9-8-17-4-2-5-18(14-17)26(38)34-20-7-3-6-19(15-20)27(28,29)30/h2-7,14-16,21H,10-13H2,1H3,(H,34,38)(H2,31,32,33).

What are the key properties of 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 519.53 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 122419266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).