5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine

C29H30BN3O2 — CID 162689921

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine
SMILESCC1(C)OB(c2cnc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)OC1(C)C
InChIInChI=1S/C29H30BN3O2/c1-27(2)28(3,4)35-30(34-27)25-20-32-26(21-31-25)33-29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21H,1-4H3,(H,32,33)
InChIKeyFVKDQNFDEZAHNE-UHFFFAOYSA-N
MW463.39 g/mol
LogP5.18
Rot. Bonds6

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine (PubChem CID 162689921) has the molecular formula C29H30BN3O2 and a molecular weight of 463.39 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine
PubChem CID162689921
Molecular FormulaC29H30BN3O2
Molecular Weight463.39 g/mol
Exact Mass463.24
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine
SMILESCC1(C)OB(c2cnc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)OC1(C)C
InChIInChI=1S/C29H30BN3O2/c1-27(2)28(3,4)35-30(34-27)25-20-32-26(21-31-25)33-29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21H,1-4H3,(H,32,33)
InChIKeyFVKDQNFDEZAHNE-UHFFFAOYSA-N
XLogP5.18
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 53398566
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 142598773
5,6-dimethyl-N-tritylpyrimidin-4-amine
CID 138738416
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 42614613
1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90104495
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tritylpyrrolo[2,3-b]pyrazine
CID 153405939
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 68957537
2-(oxetan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 172644636
2-(1-methylpiperidin-4-yl)oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 90143591
2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 123838932
N-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 75486791
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate
CID 66995569

Frequently Asked Questions

What is the IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine (CID 162689921) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine is CC1(C)OB(c2cnc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine?
The InChIKey is FVKDQNFDEZAHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BN3O2/c1-27(2)28(3,4)35-30(34-27)25-20-32-26(21-31-25)33-29(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21H,1-4H3,(H,32,33).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine has a molecular weight of 463.39 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpyrazin-2-amine is sourced from PubChem (CID 162689921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).