[1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite

C13H8ClFN4O — CID 170450675

IUPAC[1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite
SMILESFOc1ccc2c(Nc3cnc(Cl)nc3)nccc2c1
InChIInChI=1S/C13H8ClFN4O/c14-13-17-6-9(7-18-13)19-12-11-2-1-10(20-15)5-8(11)3-4-16-12/h1-7H,(H,16,19)
InChIKeyZJPQWYYZMDHXFL-UHFFFAOYSA-N
MW290.69 g/mol
LogP3.69
Rot. Bonds3

About [1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite

[1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite (PubChem CID 170450675) has the molecular formula C13H8ClFN4O and a molecular weight of 290.69 g/mol. Its IUPAC name is [1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite.

Molecular Properties

Compound Name[1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite
PubChem CID170450675
Molecular FormulaC13H8ClFN4O
Molecular Weight290.69 g/mol
Exact Mass290.04
IUPAC Name[1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite
SMILESFOc1ccc2c(Nc3cnc(Cl)nc3)nccc2c1
InChIInChI=1S/C13H8ClFN4O/c14-13-17-6-9(7-18-13)19-12-11-2-1-10(20-15)5-8(11)3-4-16-12/h1-7H,(H,16,19)
InChIKeyZJPQWYYZMDHXFL-UHFFFAOYSA-N
XLogP3.69
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite with MolForge

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Related Compounds

[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
6-chloro-N-(2-chloropyrimidin-5-yl)isoquinolin-1-amine
CID 171404424
N-(2-chloropyrimidin-5-yl)-6-[dideuterio-(1-methylpyrazol-4-yl)methoxy]isoquinolin-1-amine
CID 171404425
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766
6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170436032
N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
CID 170435958
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170450367
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
CID 170450356
N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
CID 170435897
(1-chloroisoquinolin-6-yl) hypofluorite;cyclohexane;methanol
CID 170614551

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite?
The IUPAC name of [1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite (CID 170450675) is [1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite.
What is the SMILES notation for [1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite?
The canonical SMILES for [1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite is FOc1ccc2c(Nc3cnc(Cl)nc3)nccc2c1.
What is the InChIKey of [1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite?
The InChIKey is ZJPQWYYZMDHXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN4O/c14-13-17-6-9(7-18-13)19-12-11-2-1-10(20-15)5-8(11)3-4-16-12/h1-7H,(H,16,19).
What are the key properties of [1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite?
[1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite has a molecular weight of 290.69 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite is sourced from PubChem (CID 170450675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).