N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C27H25F3N8O — CID 122419259

About N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 122419259) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 122419259
• Molecular Formula: C27H25F3N8O
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.21
• IUPAC Name: N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12
• InChI: InChI=1S/C27H25F3N8O/c1-16-3-5-20(35-26(39)18-11-19(14-32-13-18)27(28,29)30)12-17(16)4-6-22-23-24(31)33-15-34-25(23)38(36-22)21-7-9-37(2)10-8-21/h3,5,11-15,21H,7-10H2,1-2H3,(H,35,39)(H2,31,33,34)
• InChIKey: NRZFZOMSXOAKLZ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 114.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 122419259) is N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12.

What is the InChIKey of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is NRZFZOMSXOAKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-16-3-5-20(35-26(39)18-11-19(14-32-13-18)27(28,29)30)12-17(16)4-6-22-23-24(31)33-15-34-25(23)38(36-22)21-7-9-37(2)10-8-21/h3,5,11-15,21H,7-10H2,1-2H3,(H,35,39)(H2,31,33,34).

What are the key properties of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?

N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 534.55 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 122419259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).