3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile

C20H14ClN5 — CID 166755664

IUPAC3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile
SMILESN#Cc1nc(-c2cc(Cl)c3c(c2)C=CNC3)c(-c2ccccc2)nc1N
InChIInChI=1S/C20H14ClN5/c21-16-9-14(8-13-6-7-24-11-15(13)16)19-18(12-4-2-1-3-5-12)26-20(23)17(10-22)25-19/h1-9,24H,11H2,(H2,23,26)
InChIKeyNXHMURKOVPFCDK-UHFFFAOYSA-N
MW359.82 g/mol
LogP3.99
Rot. Bonds2

About 3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile

3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile (PubChem CID 166755664) has the molecular formula C20H14ClN5 and a molecular weight of 359.82 g/mol. Its IUPAC name is 3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile
PubChem CID166755664
Molecular FormulaC20H14ClN5
Molecular Weight359.82 g/mol
Exact Mass359.09
IUPAC Name3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile
SMILESN#Cc1nc(-c2cc(Cl)c3c(c2)C=CNC3)c(-c2ccccc2)nc1N
InChIInChI=1S/C20H14ClN5/c21-16-9-14(8-13-6-7-24-11-15(13)16)19-18(12-4-2-1-3-5-12)26-20(23)17(10-22)25-19/h1-9,24H,11H2,(H2,23,26)
InChIKeyNXHMURKOVPFCDK-UHFFFAOYSA-N
XLogP3.99
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile?
The IUPAC name of 3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile (CID 166755664) is 3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile?
The canonical SMILES for 3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile is N#Cc1nc(-c2cc(Cl)c3c(c2)C=CNC3)c(-c2ccccc2)nc1N.
What is the InChIKey of 3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile?
The InChIKey is NXHMURKOVPFCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5/c21-16-9-14(8-13-6-7-24-11-15(13)16)19-18(12-4-2-1-3-5-12)26-20(23)17(10-22)25-19/h1-9,24H,11H2,(H2,23,26).
What are the key properties of 3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile?
3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile has a molecular weight of 359.82 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(8-chloro-1,2-dihydroisoquinolin-6-yl)-5-phenylpyrazine-2-carbonitrile is sourced from PubChem (CID 166755664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).