3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide

C26H24F4N6O — CID 58711912

About 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58711912) has the molecular formula C26H24F4N6O and a molecular weight of 512.51 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 58711912
• Molecular Formula: C26H24F4N6O
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.19
• IUPAC Name: 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CN1CCC(N(C)c2ccc(C(F)(F)F)cc2NC(=O)c2cc(F)cc(C#Cc3cnc(N)nc3)c2)C1
• InChI: InChI=1S/C26H24F4N6O/c1-35-8-7-21(15-35)36(2)23-6-5-19(26(28,29)30)12-22(23)34-24(37)18-9-16(10-20(27)11-18)3-4-17-13-32-25(31)33-14-17/h5-6,9-14,21H,7-8,15H2,1-2H3,(H,34,37)(H2,31,32,33)
• InChIKey: NHOYAYYIXXJVQC-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide (CID 58711912) is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide is CN1CCC(N(C)c2ccc(C(F)(F)F)cc2NC(=O)c2cc(F)cc(C#Cc3cnc(N)nc3)c2)C1.

What is the InChIKey of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is NHOYAYYIXXJVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O/c1-35-8-7-21(15-35)36(2)23-6-5-19(26(28,29)30)12-22(23)34-24(37)18-9-16(10-20(27)11-18)3-4-17-13-32-25(31)33-14-17/h5-6,9-14,21H,7-8,15H2,1-2H3,(H,34,37)(H2,31,32,33).

What are the key properties of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 512.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58711912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).