5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine

C23H24ClN7S — CID 137431257

IUPAC5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine
SMILESCN1CCC(CSc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1
InChIInChI=1S/C23H24ClN7S/c1-30-8-5-14(12-30)13-32-23-22(25)27-21(18-6-9-31(2)29-18)20(28-23)16-10-15-4-3-7-26-19(15)17(24)11-16/h3-4,6-7,9-11,14H,5,8,12-13H2,1-2H3,(H2,25,27)
InChIKeyNQFRFUILQQUMQT-UHFFFAOYSA-N
MW466.01 g/mol
LogP4.37
Rot. Bonds5

About 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine

5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine (PubChem CID 137431257) has the molecular formula C23H24ClN7S and a molecular weight of 466.01 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine
PubChem CID137431257
Molecular FormulaC23H24ClN7S
Molecular Weight466.01 g/mol
Exact Mass465.15
IUPAC Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine
SMILESCN1CCC(CSc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1
InChIInChI=1S/C23H24ClN7S/c1-30-8-5-14(12-30)13-32-23-22(25)27-21(18-6-9-31(2)29-18)20(28-23)16-10-15-4-3-7-26-19(15)17(24)11-16/h3-4,6-7,9-11,14H,5,8,12-13H2,1-2H3,(H2,25,27)
InChIKeyNQFRFUILQQUMQT-UHFFFAOYSA-N
XLogP4.37
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 54.37
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-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine (CID 137431257) is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine is CN1CCC(CSc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine?
The InChIKey is NQFRFUILQQUMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7S/c1-30-8-5-14(12-30)13-32-23-22(25)27-21(18-6-9-31(2)29-18)20(28-23)16-10-15-4-3-7-26-19(15)17(24)11-16/h3-4,6-7,9-11,14H,5,8,12-13H2,1-2H3,(H2,25,27).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine has a molecular weight of 466.01 g/mol, XLogP of 4.37, 5 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-[(1-methylpyrrolidin-3-yl)methylsulfanyl]pyrazin-2-amine is sourced from PubChem (CID 137431257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).