N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide

C26H30FN11O3 — CID 146468222

About N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide

N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide (PubChem CID 146468222) has the molecular formula C26H30FN11O3 and a molecular weight of 563.60 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide
• PubChem CID: 146468222
• Molecular Formula: C26H30FN11O3
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide
• SMILES: Cn1c(=O)n(CCN2CCN(c3ccc(C(=O)NCCN)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
• InChI: InChI=1S/C26H30FN11O3/c1-34-20-22(32-25(29)38-23(20)31-21(33-38)19-3-2-14-41-19)37(26(34)40)13-10-35-8-11-36(12-9-35)18-5-4-16(15-17(18)27)24(39)30-7-6-28/h2-5,14-15H,6-13,28H2,1H3,(H2,29,32)(H,30,39)
• InChIKey: HHZJTJTXULXKBD-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 170.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide?

The IUPAC name of N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide (CID 146468222) is N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide.

What is the SMILES notation for N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide?

The canonical SMILES for N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide is Cn1c(=O)n(CCN2CCN(c3ccc(C(=O)NCCN)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.

What is the InChIKey of N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide?

The InChIKey is HHZJTJTXULXKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN11O3/c1-34-20-22(32-25(29)38-23(20)31-21(33-38)19-3-2-14-41-19)37(26(34)40)13-10-35-8-11-36(12-9-35)18-5-4-16(15-17(18)27)24(39)30-7-6-28/h2-5,14-15H,6-13,28H2,1H3,(H2,29,32)(H,30,39).

What are the key properties of N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide?

N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide has a molecular weight of 563.60 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 146468222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).