6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane

C21H20ClN5O — CID 90944994

IUPAC6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane
SMILESCC.CNc1cc(-c2cccnc2Oc2cccc3c(Cl)nccc23)ncn1
InChIInChI=1S/C19H14ClN5O.C2H6/c1-21-17-10-15(24-11-25-17)14-5-3-8-23-19(14)26-16-6-2-4-13-12(16)7-9-22-18(13)20;1-2/h2-11H,1H3,(H,21,24,25);1-2H3
InChIKeyVAEQOFLMYZNZPT-UHFFFAOYSA-N
MW393.88 g/mol
LogP5.60
Rot. Bonds4

About 6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane

6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane (PubChem CID 90944994) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane.

Molecular Properties

Compound Name6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane
PubChem CID90944994
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane
SMILESCC.CNc1cc(-c2cccnc2Oc2cccc3c(Cl)nccc23)ncn1
InChIInChI=1S/C19H14ClN5O.C2H6/c1-21-17-10-15(24-11-25-17)14-5-3-8-23-19(14)26-16-6-2-4-13-12(16)7-9-22-18(13)20;1-2/h2-11H,1H3,(H,21,24,25);1-2H3
InChIKeyVAEQOFLMYZNZPT-UHFFFAOYSA-N
XLogP5.60
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.88
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane?
The IUPAC name of 6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane (CID 90944994) is 6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane.
What is the SMILES notation for 6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane?
The canonical SMILES for 6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane is CC.CNc1cc(-c2cccnc2Oc2cccc3c(Cl)nccc23)ncn1.
What is the InChIKey of 6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane?
The InChIKey is VAEQOFLMYZNZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O.C2H6/c1-21-17-10-15(24-11-25-17)14-5-3-8-23-19(14)26-16-6-2-4-13-12(16)7-9-22-18(13)20;1-2/h2-11H,1H3,(H,21,24,25);1-2H3.
What are the key properties of 6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane?
6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane has a molecular weight of 393.88 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-chloroisoquinolin-5-yl)oxy-3-pyridinyl]-N-methylpyrimidin-4-amine;ethane is sourced from PubChem (CID 90944994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).