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

C23H17ClN6S — CID 137431470

IUPAC5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(Sc3ccccc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H17ClN6S/c1-30-11-9-18(29-30)21-20(15-12-14-6-5-10-26-19(14)17(24)13-15)28-23(22(25)27-21)31-16-7-3-2-4-8-16/h2-13H,1H3,(H2,25,27)
InChIKeyIOJVJWUEHSLAMK-UHFFFAOYSA-N
MW444.95 g/mol
LogP5.48
Rot. Bonds4

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

5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine (PubChem CID 137431470) has the molecular formula C23H17ClN6S and a molecular weight of 444.95 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine
PubChem CID137431470
Molecular FormulaC23H17ClN6S
Molecular Weight444.95 g/mol
Exact Mass444.09
IUPAC Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(Sc3ccccc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H17ClN6S/c1-30-11-9-18(29-30)21-20(15-12-14-6-5-10-26-19(14)17(24)13-15)28-23(22(25)27-21)31-16-7-3-2-4-8-16/h2-13H,1H3,(H2,25,27)
InChIKeyIOJVJWUEHSLAMK-UHFFFAOYSA-N
XLogP5.48
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 137423685
CID 137423685
CID 137423783
CID 137423783
CID 137423788
CID 137423788
CID 137423835
CID 137423835
CID 137423841
CID 137423841
CID 58302166
CID 58302166
CID 137423679
CID 137423679
CID 137430372
CID 137430372
CID 137430380
CID 137430380
CID 137430573
CID 137430573
CID 137430581
CID 137430581
CID 137430582
CID 137430582

Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine (CID 137431470) is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine is Cn1ccc(-c2nc(N)c(Sc3ccccc3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine?
The InChIKey is IOJVJWUEHSLAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6S/c1-30-11-9-18(29-30)21-20(15-12-14-6-5-10-26-19(14)17(24)13-15)28-23(22(25)27-21)31-16-7-3-2-4-8-16/h2-13H,1H3,(H2,25,27).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine has a molecular weight of 444.95 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-phenylsulfanylpyrazin-2-amine is sourced from PubChem (CID 137431470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).