4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine

C96H73Cl4F4N27S4 — CID 159393245

About 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine

4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine (PubChem CID 159393245) has the molecular formula C96H73Cl4F4N27S4 and a molecular weight of 1950.90 g/mol. Its IUPAC name is 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine
• PubChem CID: 159393245
• Molecular Formula: C96H73Cl4F4N27S4
• Molecular Weight: 1950.90 g/mol
• Exact Mass: 1947.41
• IUPAC Name: 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine
• SMILES: Cn1ccc(-c2nc(N)c(SCCn3ccc(C(F)(F)F)c3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(SCc3ccc(C#N)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(SCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(SCc3cccnc3)nc2-c2cc(Cl)c3ncccc3c2)n1
• InChI: InChI=1S/C25H18ClN7S.C24H19ClF3N7S.C24H18ClFN6S.C23H18ClN7S/c1-33-10-8-20(32-33)23-22(18-11-17-3-2-9-29-21(17)19(26)12-18)31-25(24(28)30-23)34-14-16-6-4-15(13-27)5-7-16;1-34-7-5-18(33-34)21-20(15-11-14-3-2-6-30-19(14)17(25)12-15)32-23(22(29)31-21)36-10-9-35-8-4-16(13-35)24(26,27)28;1-32-10-8-19(31-32)22-21(16-11-15-3-2-9-28-20(15)18(25)12-16)30-24(23(27)29-22)33-13-14-4-6-17(26)7-5-14;1-31-9-6-18(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,14H2,1H3,(H2,28,30);2-8,11-13H,9-10H2,1H3,(H2,29,31);2-12H,13H2,1H3,(H2,27,29);2-12H,13H2,1H3,(H2,25,28)
• InChIKey: LMJUFQFBAUCKRR-UHFFFAOYSA-N
• XLogP: 22.21
• TPSA: 371.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.90
LogP ≤ 5	22.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine?

The IUPAC name of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine (CID 159393245) is 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine.

What is the SMILES notation for 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine?

The canonical SMILES for 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine is Cn1ccc(-c2nc(N)c(SCCn3ccc(C(F)(F)F)c3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(SCc3ccc(C#N)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(SCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1.Cn1ccc(-c2nc(N)c(SCc3cccnc3)nc2-c2cc(Cl)c3ncccc3c2)n1.

What is the InChIKey of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine?

The InChIKey is LMJUFQFBAUCKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN7S.C24H19ClF3N7S.C24H18ClFN6S.C23H18ClN7S/c1-33-10-8-20(32-33)23-22(18-11-17-3-2-9-29-21(17)19(26)12-18)31-25(24(28)30-23)34-14-16-6-4-15(13-27)5-7-16;1-34-7-5-18(33-34)21-20(15-11-14-3-2-6-30-19(14)17(25)12-15)32-23(22(29)31-21)36-10-9-35-8-4-16(13-35)24(26,27)28;1-32-10-8-19(31-32)22-21(16-11-15-3-2-9-28-20(15)18(25)12-16)30-24(23(27)29-22)33-13-14-4-6-17(26)7-5-14;1-31-9-6-18(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,14H2,1H3,(H2,28,30);2-8,11-13H,9-10H2,1H3,(H2,29,31);2-12H,13H2,1H3,(H2,27,29);2-12H,13H2,1H3,(H2,25,28).

What are the key properties of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine?

4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine has a molecular weight of 1950.90 g/mol, XLogP of 22.21, 21 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]sulfanylmethyl]benzonitrile;5-(8-chloroquinolin-6-yl)-3-[(4-fluorophenyl)methylsulfanyl]-6-(1-methylpyrazol-3-yl)pyrazin-2-amine;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-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethylsulfanyl]pyrazin-2-amine is sourced from PubChem (CID 159393245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).