5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C24H25F3N6OS — CID 11713087

About 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 11713087) has the molecular formula C24H25F3N6OS and a molecular weight of 502.57 g/mol. Its IUPAC name is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
• PubChem CID: 11713087
• Molecular Formula: C24H25F3N6OS
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.18
• IUPAC Name: 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
• SMILES: CN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C#Cc2cnc(N)nc2)s1
• InChI: InChI=1S/C24H25F3N6OS/c1-32(2)11-4-12-33(3)20-9-6-17(24(25,26)27)13-19(20)31-22(34)21-10-8-18(35-21)7-5-16-14-29-23(28)30-15-16/h6,8-10,13-15H,4,11-12H2,1-3H3,(H,31,34)(H2,28,29,30)
• InChIKey: YGGIMPHCMNERFR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.18
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 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?

The IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 11713087) is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is CN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C#Cc2cnc(N)nc2)s1.

What is the InChIKey of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?

The InChIKey is YGGIMPHCMNERFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6OS/c1-32(2)11-4-12-33(3)20-9-6-17(24(25,26)27)13-19(20)31-22(34)21-10-8-18(35-21)7-5-16-14-29-23(28)30-15-16/h6,8-10,13-15H,4,11-12H2,1-3H3,(H,31,34)(H2,28,29,30).

What are the key properties of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?

5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 11713087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).