3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile

C22H15ClFN5 — CID 137431517

IUPAC3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile
SMILESCc1ccnc2c(Cl)cc(-c3nc(C#N)c(N)nc3-c3ccc(F)cc3)c(C)c12
InChIInChI=1S/C22H15ClFN5/c1-11-7-8-27-21-16(23)9-15(12(2)18(11)21)20-19(13-3-5-14(24)6-4-13)29-22(26)17(10-25)28-20/h3-9H,1-2H3,(H2,26,29)
InChIKeyUDFPHLPCOHHIHP-UHFFFAOYSA-N
MW403.85 g/mol
LogP5.22
Rot. Bonds2

About 3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile

3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile (PubChem CID 137431517) has the molecular formula C22H15ClFN5 and a molecular weight of 403.85 g/mol. Its IUPAC name is 3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile
PubChem CID137431517
Molecular FormulaC22H15ClFN5
Molecular Weight403.85 g/mol
Exact Mass403.10
IUPAC Name3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile
SMILESCc1ccnc2c(Cl)cc(-c3nc(C#N)c(N)nc3-c3ccc(F)cc3)c(C)c12
InChIInChI=1S/C22H15ClFN5/c1-11-7-8-27-21-16(23)9-15(12(2)18(11)21)20-19(13-3-5-14(24)6-4-13)29-22(26)17(10-25)28-20/h3-9H,1-2H3,(H2,26,29)
InChIKeyUDFPHLPCOHHIHP-UHFFFAOYSA-N
XLogP5.22
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.85
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile?
The IUPAC name of 3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile (CID 137431517) is 3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile?
The canonical SMILES for 3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile is Cc1ccnc2c(Cl)cc(-c3nc(C#N)c(N)nc3-c3ccc(F)cc3)c(C)c12.
What is the InChIKey of 3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile?
The InChIKey is UDFPHLPCOHHIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5/c1-11-7-8-27-21-16(23)9-15(12(2)18(11)21)20-19(13-3-5-14(24)6-4-13)29-22(26)17(10-25)28-20/h3-9H,1-2H3,(H2,26,29).
What are the key properties of 3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile?
3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile has a molecular weight of 403.85 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(8-chloro-4,5-dimethylquinolin-6-yl)-5-(4-fluorophenyl)pyrazine-2-carbonitrile is sourced from PubChem (CID 137431517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).