3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile

C22H12ClN5O — CID 137430649

IUPAC3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile
SMILESN#Cc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2cc3ccccc3o2)nc1N
InChIInChI=1S/C22H12ClN5O/c23-15-9-14(8-13-5-3-7-26-19(13)15)20-21(28-22(25)16(11-24)27-20)18-10-12-4-1-2-6-17(12)29-18/h1-10H,(H2,25,28)
InChIKeyIQZDPIOIKKYBNE-UHFFFAOYSA-N
MW397.83 g/mol
LogP5.21
Rot. Bonds2

About 3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile

3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile (PubChem CID 137430649) has the molecular formula C22H12ClN5O and a molecular weight of 397.83 g/mol. Its IUPAC name is 3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile
PubChem CID137430649
Molecular FormulaC22H12ClN5O
Molecular Weight397.83 g/mol
Exact Mass397.07
IUPAC Name3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile
SMILESN#Cc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2cc3ccccc3o2)nc1N
InChIInChI=1S/C22H12ClN5O/c23-15-9-14(8-13-5-3-7-26-19(13)15)20-21(28-22(25)16(11-24)27-20)18-10-12-4-1-2-6-17(12)29-18/h1-10H,(H2,25,28)
InChIKeyIQZDPIOIKKYBNE-UHFFFAOYSA-N
XLogP5.21
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.83
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile?
The IUPAC name of 3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile (CID 137430649) is 3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile.
What is the SMILES notation for 3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile?
The canonical SMILES for 3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile is N#Cc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2cc3ccccc3o2)nc1N.
What is the InChIKey of 3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile?
The InChIKey is IQZDPIOIKKYBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClN5O/c23-15-9-14(8-13-5-3-7-26-19(13)15)20-21(28-22(25)16(11-24)27-20)18-10-12-4-1-2-6-17(12)29-18/h1-10H,(H2,25,28).
What are the key properties of 3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile?
3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile has a molecular weight of 397.83 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 137430649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).