6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide

C22H26N8O4 — CID 166629234

IUPAC6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide
SMILESNc1nc(NCCc2ccc(OCCCCCC(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H26N8O4/c23-20-26-21(27-22-25-19(28-30(20)22)17-5-4-14-34-17)24-12-11-15-7-9-16(10-8-15)33-13-3-1-2-6-18(31)29-32/h4-5,7-10,14,32H,1-3,6,11-13H2,(H,29,31)(H3,23,24,25,26,27,28)
InChIKeyREJIPFWBCXKIMB-UHFFFAOYSA-N
MW466.50 g/mol
LogP2.46
Rot. Bonds12

About 6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide

6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide (PubChem CID 166629234) has the molecular formula C22H26N8O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide
PubChem CID166629234
Molecular FormulaC22H26N8O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC Name6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide
SMILESNc1nc(NCCc2ccc(OCCCCCC(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H26N8O4/c23-20-26-21(27-22-25-19(28-30(20)22)17-5-4-14-34-17)24-12-11-15-7-9-16(10-8-15)33-13-3-1-2-6-18(31)29-32/h4-5,7-10,14,32H,1-3,6,11-13H2,(H,29,31)(H3,23,24,25,26,27,28)
InChIKeyREJIPFWBCXKIMB-UHFFFAOYSA-N
XLogP2.46
TPSA165.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide?
The IUPAC name of 6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide (CID 166629234) is 6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide?
The canonical SMILES for 6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide is Nc1nc(NCCc2ccc(OCCCCCC(=O)NO)cc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide?
The InChIKey is REJIPFWBCXKIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O4/c23-20-26-21(27-22-25-19(28-30(20)22)17-5-4-14-34-17)24-12-11-15-7-9-16(10-8-15)33-13-3-1-2-6-18(31)29-32/h4-5,7-10,14,32H,1-3,6,11-13H2,(H,29,31)(H3,23,24,25,26,27,28).
What are the key properties of 6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide?
6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide has a molecular weight of 466.50 g/mol, XLogP of 2.46, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenoxy]-N-hydroxyhexanamide is sourced from PubChem (CID 166629234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).