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

C23H18ClN7S — CID 137431277

IUPAC5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(SCc3cccnc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H18ClN7S/c1-31-9-6-18(30-31)21-20(16-10-15-5-3-8-27-19(15)17(24)11-16)29-23(22(25)28-21)32-13-14-4-2-7-26-12-14/h2-12H,13H2,1H3,(H2,25,28)
InChIKeyDCOSZZCBSIGTRR-UHFFFAOYSA-N
MW459.97 g/mol
LogP5.02
Rot. Bonds5

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

5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine (PubChem CID 137431277) has the molecular formula C23H18ClN7S and a molecular weight of 459.97 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine
PubChem CID137431277
Molecular FormulaC23H18ClN7S
Molecular Weight459.97 g/mol
Exact Mass459.10
IUPAC Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(SCc3cccnc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H18ClN7S/c1-31-9-6-18(30-31)21-20(16-10-15-5-3-8-27-19(15)17(24)11-16)29-23(22(25)28-21)32-13-14-4-2-7-26-12-14/h2-12H,13H2,1H3,(H2,25,28)
InChIKeyDCOSZZCBSIGTRR-UHFFFAOYSA-N
XLogP5.02
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 55.02
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-ylmethylsulfanyl)pyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine (CID 137431277) is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine is Cn1ccc(-c2nc(N)c(SCc3cccnc3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine?
The InChIKey is DCOSZZCBSIGTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7S/c1-31-9-6-18(30-31)21-20(16-10-15-5-3-8-27-19(15)17(24)11-16)29-23(22(25)28-21)32-13-14-4-2-7-26-12-14/h2-12H,13H2,1H3,(H2,25,28).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine has a molecular weight of 459.97 g/mol, XLogP of 5.02, 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-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine is sourced from PubChem (CID 137431277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).