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

C25H18ClN5S — CID 137430379

IUPAC5-(8-chloroquinolin-6-yl)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCc1cccnc1
InChIInChI=1S/C25H18ClN5S/c26-20-13-19(12-18-9-5-11-29-21(18)20)23-22(17-7-2-1-3-8-17)30-24(27)25(31-23)32-15-16-6-4-10-28-14-16/h1-14H,15H2,(H2,27,30)
InChIKeyWSDHRTUBUSTNIP-UHFFFAOYSA-N
MW455.97 g/mol
LogP6.28
Rot. Bonds5

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

5-(8-chloroquinolin-6-yl)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine (PubChem CID 137430379) has the molecular formula C25H18ClN5S and a molecular weight of 455.97 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine
PubChem CID137430379
Molecular FormulaC25H18ClN5S
Molecular Weight455.97 g/mol
Exact Mass455.10
IUPAC Name5-(8-chloroquinolin-6-yl)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCc1cccnc1
InChIInChI=1S/C25H18ClN5S/c26-20-13-19(12-18-9-5-11-29-21(18)20)23-22(17-7-2-1-3-8-17)30-24(27)25(31-23)32-15-16-6-4-10-28-14-16/h1-14H,15H2,(H2,27,30)
InChIKeyWSDHRTUBUSTNIP-UHFFFAOYSA-N
XLogP6.28
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 56.28
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)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine (CID 137430379) is 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1SCc1cccnc1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine?
The InChIKey is WSDHRTUBUSTNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5S/c26-20-13-19(12-18-9-5-11-29-21(18)20)23-22(17-7-2-1-3-8-17)30-24(27)25(31-23)32-15-16-6-4-10-28-14-16/h1-14H,15H2,(H2,27,30).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine has a molecular weight of 455.97 g/mol, XLogP of 6.28, 5 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)-6-phenyl-3-(pyridin-3-ylmethylsulfanyl)pyrazin-2-amine is sourced from PubChem (CID 137430379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).