1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine

C42H28BCl3N8O4 — CID 159236098

IUPAC1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine
SMILESNc1cnc(-c2cc(Cl)c3ncccc3c2)c(-c2cc3ccccc3o2)n1.Nc1cnc(-c2cc(Cl)c3ncccc3c2)c(Cl)n1.OB(O)c1cc2ccccc2o1
InChIInChI=1S/C21H13ClN4O.C13H8Cl2N4.C8H7BO3/c22-15-9-14(8-13-5-3-7-24-19(13)15)20-21(26-18(23)11-25-20)17-10-12-4-1-2-6-16(12)27-17;14-9-5-8(4-7-2-1-3-17-11(7)9)12-13(15)19-10(16)6-18-12;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-11H,(H2,23,26);1-6H,(H2,16,19);1-5,10-11H
InChIKeyKTMJKYWPZSPPED-UHFFFAOYSA-N
MW825.91 g/mol
LogP9.03
Rot. Bonds4

About 1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine

1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine (PubChem CID 159236098) has the molecular formula C42H28BCl3N8O4 and a molecular weight of 825.91 g/mol. Its IUPAC name is 1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine.

Molecular Properties

Compound Name1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine
PubChem CID159236098
Molecular FormulaC42H28BCl3N8O4
Molecular Weight825.91 g/mol
Exact Mass824.14
IUPAC Name1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine
SMILESNc1cnc(-c2cc(Cl)c3ncccc3c2)c(-c2cc3ccccc3o2)n1.Nc1cnc(-c2cc(Cl)c3ncccc3c2)c(Cl)n1.OB(O)c1cc2ccccc2o1
InChIInChI=1S/C21H13ClN4O.C13H8Cl2N4.C8H7BO3/c22-15-9-14(8-13-5-3-7-24-19(13)15)20-21(26-18(23)11-25-20)17-10-12-4-1-2-6-16(12)27-17;14-9-5-8(4-7-2-1-3-17-11(7)9)12-13(15)19-10(16)6-18-12;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-11H,(H2,23,26);1-6H,(H2,16,19);1-5,10-11H
InChIKeyKTMJKYWPZSPPED-UHFFFAOYSA-N
XLogP9.03
TPSA196.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.91
LogP ≤ 59.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

5-(8-Chloroquinolin-6-yl)-6-(5-methylfuran-2-yl)pyrazin-2-amine
CID 137423947
3-Amino-5-(1-benzofuran-2-yl)-6-(8-chloroquinolin-6-yl)pyrazine-2-carbonitrile
CID 137430649
5-(8-Chloroquinolin-6-yl)-3-cyclopropyl-6-(5-methylfuran-2-yl)pyrazin-2-amine
CID 137430691
3-(3-Aminoazetidin-1-yl)-5-(8-chloroquinolin-6-yl)-6-(5-methylfuran-2-yl)pyrazin-2-amine
CID 137430700
[3-Amino-6-(8-chloroquinolin-6-yl)-5-(5-methylfuran-2-yl)pyrazin-2-yl]-pyrrol-1-ylmethanol
CID 137430723
6-(1-Benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine
CID 137431077
6-(1,3-Benzoxazol-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine
CID 137431415
6-(8-chloro-4-methylquinolin-6-yl)-7-(5-methylfuran-2-yl)-1H-1,8-naphthyridin-4-one
CID 137439058
[3-Amino-6-(8-chloroquinolin-6-yl)-5-(5-methylfuran-2-yl)pyrazin-2-yl]-pyrrol-1-ylmethanone
CID 149015846
2-(8-chloro-4-methylquinolin-6-yl)-3-(5-methylfuran-2-yl)-5H-pyrido[2,3-b]pyrazin-8-one
CID 154656795
2-(8-chloroquinolin-6-yl)-3-(5-methylfuran-2-yl)-7-pyridin-4-yl-5H-pyrido[2,3-b]pyrazin-6-one
CID 154656943
2-(8-chloro-5-methylquinolin-6-yl)-3-(5-methylfuran-2-yl)-5H-pyrido[2,3-b]pyrazin-8-one
CID 154657047

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine?
The IUPAC name of 1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine (CID 159236098) is 1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine.
What is the SMILES notation for 1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine?
The canonical SMILES for 1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine is Nc1cnc(-c2cc(Cl)c3ncccc3c2)c(-c2cc3ccccc3o2)n1.Nc1cnc(-c2cc(Cl)c3ncccc3c2)c(Cl)n1.OB(O)c1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine?
The InChIKey is KTMJKYWPZSPPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O.C13H8Cl2N4.C8H7BO3/c22-15-9-14(8-13-5-3-7-24-19(13)15)20-21(26-18(23)11-25-20)17-10-12-4-1-2-6-16(12)27-17;14-9-5-8(4-7-2-1-3-17-11(7)9)12-13(15)19-10(16)6-18-12;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-11H,(H2,23,26);1-6H,(H2,16,19);1-5,10-11H.
What are the key properties of 1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine?
1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine has a molecular weight of 825.91 g/mol, XLogP of 9.03, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylboronic acid;6-(1-benzofuran-2-yl)-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine is sourced from PubChem (CID 159236098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).