5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide

C24H28F2N10O4 — CID 146468363

About 5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide

5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide (PubChem CID 146468363) has the molecular formula C24H28F2N10O4 and a molecular weight of 558.55 g/mol. Its IUPAC name is 5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: 5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide
• PubChem CID: 146468363
• Molecular Formula: C24H28F2N10O4
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.23
• IUPAC Name: 5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide
• SMILES: Nc1nc(NCCN2CCN(c3cc(C(=O)NCC(O)CO)c(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C24H28F2N10O4/c25-16-11-17(26)18(10-15(16)21(39)29-12-14(38)13-37)35-7-5-34(6-8-35)4-3-28-23-31-22(27)36-24(32-23)30-20(33-36)19-2-1-9-40-19/h1-2,9-11,14,37-38H,3-8,12-13H2,(H,29,39)(H3,27,28,30,31,32,33)
• InChIKey: SJJBKVJBEZIZMS-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 183.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide?

The IUPAC name of 5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide (CID 146468363) is 5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide.

What is the SMILES notation for 5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide?

The canonical SMILES for 5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide is Nc1nc(NCCN2CCN(c3cc(C(=O)NCC(O)CO)c(F)cc3F)CC2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide?

The InChIKey is SJJBKVJBEZIZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N10O4/c25-16-11-17(26)18(10-15(16)21(39)29-12-14(38)13-37)35-7-5-34(6-8-35)4-3-28-23-31-22(27)36-24(32-23)30-20(33-36)19-2-1-9-40-19/h1-2,9-11,14,37-38H,3-8,12-13H2,(H,29,39)(H3,27,28,30,31,32,33).

What are the key properties of 5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide?

5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide has a molecular weight of 558.55 g/mol, XLogP of -0.04, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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-(2,3-dihydroxypropyl)-2,4-difluorobenzamide is sourced from PubChem (CID 146468363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).