6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline

C20H21BN6O2 — CID 156790144

IUPAC6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
SMILESCC1(C)OB(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)OC1(C)C
InChIInChI=1S/C20H21BN6O2/c1-19(2)20(3,4)29-21(28-19)16-11-23-17-18(24-16)27(26-25-17)12-13-7-8-15-14(10-13)6-5-9-22-15/h5-11H,12H2,1-4H3
InChIKeyOPBLEKGDFIQLBY-UHFFFAOYSA-N
MW388.24 g/mol
LogP2.12
Rot. Bonds3

About 6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline

6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline (PubChem CID 156790144) has the molecular formula C20H21BN6O2 and a molecular weight of 388.24 g/mol. Its IUPAC name is 6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
PubChem CID156790144
Molecular FormulaC20H21BN6O2
Molecular Weight388.24 g/mol
Exact Mass388.18
IUPAC Name6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
SMILESCC1(C)OB(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)OC1(C)C
InChIInChI=1S/C20H21BN6O2/c1-19(2)20(3,4)29-21(28-19)16-11-23-17-18(24-16)27(26-25-17)12-13-7-8-15-14(10-13)6-5-9-22-15/h5-11H,12H2,1-4H3
InChIKeyOPBLEKGDFIQLBY-UHFFFAOYSA-N
XLogP2.12
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanol
CID 59341838
1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanamine
CID 59341949
1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylidenehydrazine
CID 78153634
2-methyl-1-[[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]amino]propan-2-ol
CID 59341867
6-[[5-(1H-pyrazol-5-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 24852078
6-[[5-(3-methoxyphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 24851840
(Z)-N-(oxetan-3-yloxy)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanimine
CID 86652054
(E)-N-(oxetan-3-yloxy)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanimine
CID 58190528
3-[(dimethylamino)methyl]-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-ol
CID 59341810
(Z)-N-[(4-methoxyphenyl)methoxy]-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethanimine
CID 86652025
3-amino-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidine-3-carboxamide
CID 59341952
methyl 2-[1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]oxyacetate
CID 76720043

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline?
The IUPAC name of 6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline (CID 156790144) is 6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline.
What is the SMILES notation for 6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline?
The canonical SMILES for 6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline is CC1(C)OB(c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)OC1(C)C.
What is the InChIKey of 6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline?
The InChIKey is OPBLEKGDFIQLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN6O2/c1-19(2)20(3,4)29-21(28-19)16-11-23-17-18(24-16)27(26-25-17)12-13-7-8-15-14(10-13)6-5-9-22-15/h5-11H,12H2,1-4H3.
What are the key properties of 6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline?
6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline has a molecular weight of 388.24 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline is sourced from PubChem (CID 156790144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).