5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine

C23H24ClN7S — CID 137431253

IUPAC5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(SCCN3CCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H24ClN7S/c1-30-10-6-18(29-30)21-20(16-13-15-5-4-7-26-19(15)17(24)14-16)28-23(22(25)27-21)32-12-11-31-8-2-3-9-31/h4-7,10,13-14H,2-3,8-9,11-12H2,1H3,(H2,25,27)
InChIKeyMLTLDVFVXIXXOA-UHFFFAOYSA-N
MW466.01 g/mol
LogP4.52
Rot. Bonds6

About 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine

5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine (PubChem CID 137431253) 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-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine
PubChem CID137431253
Molecular FormulaC23H24ClN7S
Molecular Weight466.01 g/mol
Exact Mass465.15
IUPAC Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(SCCN3CCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H24ClN7S/c1-30-10-6-18(29-30)21-20(16-13-15-5-4-7-26-19(15)17(24)14-16)28-23(22(25)27-21)32-12-11-31-8-2-3-9-31/h4-7,10,13-14H,2-3,8-9,11-12H2,1H3,(H2,25,27)
InChIKeyMLTLDVFVXIXXOA-UHFFFAOYSA-N
XLogP4.52
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 54.52
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-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine (CID 137431253) is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine is Cn1ccc(-c2nc(N)c(SCCN3CCCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine?
The InChIKey is MLTLDVFVXIXXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7S/c1-30-10-6-18(29-30)21-20(16-13-15-5-4-7-26-19(15)17(24)14-16)28-23(22(25)27-21)32-12-11-31-8-2-3-9-31/h4-7,10,13-14H,2-3,8-9,11-12H2,1H3,(H2,25,27).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine has a molecular weight of 466.01 g/mol, XLogP of 4.52, 6 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-(2-pyrrolidin-1-ylethylsulfanyl)pyrazin-2-amine is sourced from PubChem (CID 137431253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).