4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide

C25H22F3N9O — CID 144752802

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 144752802) has the molecular formula C25H22F3N9O and a molecular weight of 521.51 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 144752802
• Molecular Formula: C25H22F3N9O
• Molecular Weight: 521.51 g/mol
• Exact Mass: 521.19
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(Cc2ccc(C(=O)Nc3ccnc(C#Cc4cnc5ncnn5c4)n3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C25H22F3N9O/c1-35-8-10-36(11-9-35)15-19-4-3-18(12-20(19)25(26,27)28)23(38)34-22-6-7-29-21(33-22)5-2-17-13-30-24-31-16-32-37(24)14-17/h3-4,6-7,12-14,16H,8-11,15H2,1H3,(H,29,33,34,38)
• InChIKey: DWEWMLDZFHMANN-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 104.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide (CID 144752802) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3ccnc(C#Cc4cnc5ncnn5c4)n3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is DWEWMLDZFHMANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N9O/c1-35-8-10-36(11-9-35)15-19-4-3-18(12-20(19)25(26,27)28)23(38)34-22-6-7-29-21(33-22)5-2-17-13-30-24-31-16-32-37(24)14-17/h3-4,6-7,12-14,16H,8-11,15H2,1H3,(H,29,33,34,38).

What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide?

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 521.51 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 144752802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).