N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide

C13H15FN4O — CID 82570423

IUPACN-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nccc2c(N)cc(F)cc12
InChIInChI=1S/C13H15FN4O/c1-8(19)16-4-5-18-13-11-6-9(14)7-12(15)10(11)2-3-17-13/h2-3,6-7H,4-5,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyUBONSXPYQZRCJF-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.50
Rot. Bonds4

About N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide

N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide (PubChem CID 82570423) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide
PubChem CID82570423
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC NameN-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nccc2c(N)cc(F)cc12
InChIInChI=1S/C13H15FN4O/c1-8(19)16-4-5-18-13-11-6-9(14)7-12(15)10(11)2-3-17-13/h2-3,6-7H,4-5,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyUBONSXPYQZRCJF-UHFFFAOYSA-N
XLogP1.50
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-7-methylisoquinolin-1-yl)amino]ethanol
CID 82570326
5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide
CID 82571860
4-[(5-amino-7-methylisoquinolin-1-yl)amino]butanoic acid
CID 82570362
1-N-(3-aminopropyl)-7-methylisoquinoline-1,5-diamine
CID 82570383
N-[2-[(3-bromo-4-methyl-2-pyridinyl)amino]ethyl]acetamide
CID 106875503
N-[2-[(5-amino-3-methylisoquinolin-1-yl)amino]ethyl]acetamide
CID 82570774
N-[2-[(2-fluoropyrimidin-4-yl)amino]ethyl]acetamide
CID 164645422
N-[2-[(5-aminopyrimidin-4-yl)amino]ethyl]acetamide
CID 79917896
N-[2-[(3-amino-6-methyl-2-pyridinyl)amino]ethyl]acetamide
CID 79021592
N-[2-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]acetamide
CID 110430172
methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate
CID 82570466
6-(2-acetamidoethylamino)-5-aminopyridine-2-carboxamide
CID 114405486

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide?
The IUPAC name of N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide (CID 82570423) is N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide?
The canonical SMILES for N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide is CC(=O)NCCNc1nccc2c(N)cc(F)cc12.
What is the InChIKey of N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide?
The InChIKey is UBONSXPYQZRCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O/c1-8(19)16-4-5-18-13-11-6-9(14)7-12(15)10(11)2-3-17-13/h2-3,6-7H,4-5,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide?
N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide has a molecular weight of 262.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide is sourced from PubChem (CID 82570423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).