6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C42H42BCl3N12O2 — CID 159468182

IUPAC6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCn1ccc(-c2nc(N)cnc2-c2cc(Cl)c3ncccc3c2)n1.CCn1ccc(B2OC(C)(C)C(C)(C)O2)n1.Nc1cnc(-c2cc(Cl)c3ncccc3c2)c(Cl)n1
InChIInChI=1S/C18H15ClN6.C13H8Cl2N4.C11H19BN2O2/c1-2-25-7-5-14(24-25)18-17(22-10-15(20)23-18)12-8-11-4-3-6-21-16(11)13(19)9-12;14-9-5-8(4-7-2-1-3-17-11(7)9)12-13(15)19-10(16)6-18-12;1-6-14-8-7-9(13-14)12-15-10(2,3)11(4,5)16-12/h3-10H,2H2,1H3,(H2,20,23);1-6H,(H2,16,19);7-8H,6H2,1-5H3
InChIKeyLVLMXEXNMOXXER-UHFFFAOYSA-N
MW864.05 g/mol
LogP8.59
Rot. Bonds6

About 6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159468182) has the molecular formula C42H42BCl3N12O2 and a molecular weight of 864.05 g/mol. Its IUPAC name is 6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID159468182
Molecular FormulaC42H42BCl3N12O2
Molecular Weight864.05 g/mol
Exact Mass862.27
IUPAC Name6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCn1ccc(-c2nc(N)cnc2-c2cc(Cl)c3ncccc3c2)n1.CCn1ccc(B2OC(C)(C)C(C)(C)O2)n1.Nc1cnc(-c2cc(Cl)c3ncccc3c2)c(Cl)n1
InChIInChI=1S/C18H15ClN6.C13H8Cl2N4.C11H19BN2O2/c1-2-25-7-5-14(24-25)18-17(22-10-15(20)23-18)12-8-11-4-3-6-21-16(11)13(19)9-12;14-9-5-8(4-7-2-1-3-17-11(7)9)12-13(15)19-10(16)6-18-12;1-6-14-8-7-9(13-14)12-15-10(2,3)11(4,5)16-12/h3-10H,2H2,1H3,(H2,20,23);1-6H,(H2,16,19);7-8H,6H2,1-5H3
InChIKeyLVLMXEXNMOXXER-UHFFFAOYSA-N
XLogP8.59
TPSA183.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.05
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159468182) is 6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCn1ccc(-c2nc(N)cnc2-c2cc(Cl)c3ncccc3c2)n1.CCn1ccc(B2OC(C)(C)C(C)(C)O2)n1.Nc1cnc(-c2cc(Cl)c3ncccc3c2)c(Cl)n1.
What is the InChIKey of 6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is LVLMXEXNMOXXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6.C13H8Cl2N4.C11H19BN2O2/c1-2-25-7-5-14(24-25)18-17(22-10-15(20)23-18)12-8-11-4-3-6-21-16(11)13(19)9-12;14-9-5-8(4-7-2-1-3-17-11(7)9)12-13(15)19-10(16)6-18-12;1-6-14-8-7-9(13-14)12-15-10(2,3)11(4,5)16-12/h3-10H,2H2,1H3,(H2,20,23);1-6H,(H2,16,19);7-8H,6H2,1-5H3.
What are the key properties of 6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 864.05 g/mol, XLogP of 8.59, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(8-chloroquinolin-6-yl)pyrazin-2-amine;5-(8-chloroquinolin-6-yl)-6-(1-ethylpyrazol-3-yl)pyrazin-2-amine;1-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159468182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).