5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine

C23H16ClFN6O — CID 137430731

IUPAC5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(Oc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H16ClFN6O/c1-31-10-8-18(30-31)21-20(14-11-13-3-2-9-27-19(13)17(24)12-14)29-23(22(26)28-21)32-16-6-4-15(25)5-7-16/h2-12H,1H3,(H2,26,28)
InChIKeyNTWGYPMPSMMHEH-UHFFFAOYSA-N
MW446.87 g/mol
LogP5.26
Rot. Bonds4

About 5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine

5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine (PubChem CID 137430731) has the molecular formula C23H16ClFN6O and a molecular weight of 446.87 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine
PubChem CID137430731
Molecular FormulaC23H16ClFN6O
Molecular Weight446.87 g/mol
Exact Mass446.11
IUPAC Name5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(Oc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H16ClFN6O/c1-31-10-8-18(30-31)21-20(14-11-13-3-2-9-27-19(13)17(24)12-14)29-23(22(26)28-21)32-16-6-4-15(25)5-7-16/h2-12H,1H3,(H2,26,28)
InChIKeyNTWGYPMPSMMHEH-UHFFFAOYSA-N
XLogP5.26
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.87
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine (CID 137430731) is 5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine is Cn1ccc(-c2nc(N)c(Oc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine?
The InChIKey is NTWGYPMPSMMHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6O/c1-31-10-8-18(30-31)21-20(14-11-13-3-2-9-27-19(13)17(24)12-14)29-23(22(26)28-21)32-16-6-4-15(25)5-7-16/h2-12H,1H3,(H2,26,28).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine has a molecular weight of 446.87 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-3-(4-fluorophenoxy)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine is sourced from PubChem (CID 137430731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).