5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine

C23H20ClN5S — CID 137431312

IUPAC5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine
SMILESCN1CC(Sc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)C1
InChIInChI=1S/C23H20ClN5S/c1-29-12-17(13-29)30-23-22(25)27-20(14-6-3-2-4-7-14)21(28-23)16-10-15-8-5-9-26-19(15)18(24)11-16/h2-11,17H,12-13H2,1H3,(H2,25,27)
InChIKeyCLGCSPZJCXENDH-UHFFFAOYSA-N
MW433.97 g/mol
LogP5.00
Rot. Bonds4

About 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine

5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine (PubChem CID 137431312) has the molecular formula C23H20ClN5S and a molecular weight of 433.97 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine
PubChem CID137431312
Molecular FormulaC23H20ClN5S
Molecular Weight433.97 g/mol
Exact Mass433.11
IUPAC Name5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine
SMILESCN1CC(Sc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)C1
InChIInChI=1S/C23H20ClN5S/c1-29-12-17(13-29)30-23-22(25)27-20(14-6-3-2-4-7-14)21(28-23)16-10-15-8-5-9-26-19(15)18(24)11-16/h2-11,17H,12-13H2,1H3,(H2,25,27)
InChIKeyCLGCSPZJCXENDH-UHFFFAOYSA-N
XLogP5.00
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.97
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine (CID 137431312) is 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine is CN1CC(Sc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)C1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine?
The InChIKey is CLGCSPZJCXENDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5S/c1-29-12-17(13-29)30-23-22(25)27-20(14-6-3-2-4-7-14)21(28-23)16-10-15-8-5-9-26-19(15)18(24)11-16/h2-11,17H,12-13H2,1H3,(H2,25,27).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine has a molecular weight of 433.97 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-3-(1-methylazetidin-3-yl)sulfanyl-6-phenylpyrazin-2-amine is sourced from PubChem (CID 137431312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).