4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide

C25H32FN11O2 — CID 146467833

About 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide

4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide (PubChem CID 146467833) has the molecular formula C25H32FN11O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide
• PubChem CID: 146467833
• Molecular Formula: C25H32FN11O2
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.27
• IUPAC Name: 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide
• SMILES: CN(C)CCNC(=O)c1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1
• InChI: InChI=1S/C25H32FN11O2/c1-34(2)9-7-28-22(38)17-5-6-19(18(26)16-17)36-13-11-35(12-14-36)10-8-29-24-31-23(27)37-25(32-24)30-21(33-37)20-4-3-15-39-20/h3-6,15-16H,7-14H2,1-2H3,(H,28,38)(H3,27,29,30,31,32,33)
• InChIKey: BDXAURGFSPLTOH-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 145.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide?

The IUPAC name of 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide (CID 146467833) is 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide.

What is the SMILES notation for 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide?

The canonical SMILES for 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide is CN(C)CCNC(=O)c1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1.

What is the InChIKey of 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide?

The InChIKey is BDXAURGFSPLTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN11O2/c1-34(2)9-7-28-22(38)17-5-6-19(18(26)16-17)36-13-11-35(12-14-36)10-8-29-24-31-23(27)37-25(32-24)30-21(33-37)20-4-3-15-39-20/h3-6,15-16H,7-14H2,1-2H3,(H,28,38)(H3,27,29,30,31,32,33).

What are the key properties of 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide?

4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide has a molecular weight of 537.60 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluorobenzamide is sourced from PubChem (CID 146467833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).