5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine

C22H18ClN7S — CID 137431254

IUPAC5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine
SMILESCn1ccc(Sc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)c1
InChIInChI=1S/C22H18ClN7S/c1-29-8-5-15(12-29)31-22-21(24)26-20(17-6-9-30(2)28-17)19(27-22)14-10-13-4-3-7-25-18(13)16(23)11-14/h3-12H,1-2H3,(H2,24,26)
InChIKeyNQLNAAWGIGUYEP-UHFFFAOYSA-N
MW447.96 g/mol
LogP4.82
Rot. Bonds4

About 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine

5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine (PubChem CID 137431254) has the molecular formula C22H18ClN7S and a molecular weight of 447.96 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine
PubChem CID137431254
Molecular FormulaC22H18ClN7S
Molecular Weight447.96 g/mol
Exact Mass447.10
IUPAC Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine
SMILESCn1ccc(Sc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)c1
InChIInChI=1S/C22H18ClN7S/c1-29-8-5-15(12-29)31-22-21(24)26-20(17-6-9-30(2)28-17)19(27-22)14-10-13-4-3-7-25-18(13)16(23)11-14/h3-12H,1-2H3,(H2,24,26)
InChIKeyNQLNAAWGIGUYEP-UHFFFAOYSA-N
XLogP4.82
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.82
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-methylpyrrol-3-yl)sulfanylpyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine (CID 137431254) is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine is Cn1ccc(Sc2nc(-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-methylpyrrol-3-yl)sulfanylpyrazin-2-amine?
The InChIKey is NQLNAAWGIGUYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7S/c1-29-8-5-15(12-29)31-22-21(24)26-20(17-6-9-30(2)28-17)19(27-22)14-10-13-4-3-7-25-18(13)16(23)11-14/h3-12H,1-2H3,(H2,24,26).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine has a molecular weight of 447.96 g/mol, XLogP of 4.82, 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-(1-methylpyrrol-3-yl)sulfanylpyrazin-2-amine is sourced from PubChem (CID 137431254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).