5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine

C22H16ClN7S — CID 137431247

IUPAC5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(Sc3cccnc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C22H16ClN7S/c1-30-9-6-17(29-30)20-19(14-10-13-4-2-8-26-18(13)16(23)11-14)28-22(21(24)27-20)31-15-5-3-7-25-12-15/h2-12H,1H3,(H2,24,27)
InChIKeyWTBWKLIETVWKAU-UHFFFAOYSA-N
MW445.94 g/mol
LogP4.87
Rot. Bonds4

About 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine

5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine (PubChem CID 137431247) has the molecular formula C22H16ClN7S and a molecular weight of 445.94 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine
PubChem CID137431247
Molecular FormulaC22H16ClN7S
Molecular Weight445.94 g/mol
Exact Mass445.09
IUPAC Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(Sc3cccnc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C22H16ClN7S/c1-30-9-6-17(29-30)20-19(14-10-13-4-2-8-26-18(13)16(23)11-14)28-22(21(24)27-20)31-15-5-3-7-25-12-15/h2-12H,1H3,(H2,24,27)
InChIKeyWTBWKLIETVWKAU-UHFFFAOYSA-N
XLogP4.87
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine (CID 137431247) is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine is Cn1ccc(-c2nc(N)c(Sc3cccnc3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine?
The InChIKey is WTBWKLIETVWKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7S/c1-30-9-6-17(29-30)20-19(14-10-13-4-2-8-26-18(13)16(23)11-14)28-22(21(24)27-20)31-15-5-3-7-25-12-15/h2-12H,1H3,(H2,24,27).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine has a molecular weight of 445.94 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-pyridin-3-ylsulfanylpyrazin-2-amine is sourced from PubChem (CID 137431247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).