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

C22H16ClN5 — CID 137431513

IUPAC3-amino-6-(8-chloro-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile
SMILESCc1cc(C)c2cc(-c3nc(C#N)c(N)nc3-c3ccccc3)cc(Cl)c2n1
InChIInChI=1S/C22H16ClN5/c1-12-8-13(2)26-21-16(12)9-15(10-17(21)23)20-19(14-6-4-3-5-7-14)28-22(25)18(11-24)27-20/h3-10H,1-2H3,(H2,25,28)
InChIKeyVHBKAQSZTANTSM-UHFFFAOYSA-N
MW385.86 g/mol
LogP5.08
Rot. Bonds2

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

3-amino-6-(8-chloro-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile (PubChem CID 137431513) has the molecular formula C22H16ClN5 and a molecular weight of 385.86 g/mol. Its IUPAC name is 3-amino-6-(8-chloro-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-(8-chloro-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile
PubChem CID137431513
Molecular FormulaC22H16ClN5
Molecular Weight385.86 g/mol
Exact Mass385.11
IUPAC Name3-amino-6-(8-chloro-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile
SMILESCc1cc(C)c2cc(-c3nc(C#N)c(N)nc3-c3ccccc3)cc(Cl)c2n1
InChIInChI=1S/C22H16ClN5/c1-12-8-13(2)26-21-16(12)9-15(10-17(21)23)20-19(14-6-4-3-5-7-14)28-22(25)18(11-24)27-20/h3-10H,1-2H3,(H2,25,28)
InChIKeyVHBKAQSZTANTSM-UHFFFAOYSA-N
XLogP5.08
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.86
LogP ≤ 55.08
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-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile?
The IUPAC name of 3-amino-6-(8-chloro-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile (CID 137431513) is 3-amino-6-(8-chloro-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-(8-chloro-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile?
The canonical SMILES for 3-amino-6-(8-chloro-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile is Cc1cc(C)c2cc(-c3nc(C#N)c(N)nc3-c3ccccc3)cc(Cl)c2n1.
What is the InChIKey of 3-amino-6-(8-chloro-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile?
The InChIKey is VHBKAQSZTANTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5/c1-12-8-13(2)26-21-16(12)9-15(10-17(21)23)20-19(14-6-4-3-5-7-14)28-22(25)18(11-24)27-20/h3-10H,1-2H3,(H2,25,28).
What are the key properties of 3-amino-6-(8-chloro-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile?
3-amino-6-(8-chloro-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile has a molecular weight of 385.86 g/mol, XLogP of 5.08, 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-2,4-dimethylquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile is sourced from PubChem (CID 137431513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).