(6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

C18H22B2N6O4 — CID 159357814

IUPAC(6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
SMILESCC1(C)OB(c2cnc(N)c(C#N)c2)OC1(C)C.N#Cc1cc(B(O)O)cnc1N
InChIInChI=1S/C12H16BN3O2.C6H6BN3O2/c1-11(2)12(3,4)18-13(17-11)9-5-8(6-14)10(15)16-7-9;8-2-4-1-5(7(11)12)3-10-6(4)9/h5,7H,1-4H3,(H2,15,16);1,3,11-12H,(H2,9,10)
InChIKeyLIDMIGFFZLTFRS-UHFFFAOYSA-N
MW408.04 g/mol
LogP-0.95
Rot. Bonds2

About (6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

(6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile (PubChem CID 159357814) has the molecular formula C18H22B2N6O4 and a molecular weight of 408.04 g/mol. Its IUPAC name is (6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name(6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
PubChem CID159357814
Molecular FormulaC18H22B2N6O4
Molecular Weight408.04 g/mol
Exact Mass408.19
IUPAC Name(6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
SMILESCC1(C)OB(c2cnc(N)c(C#N)c2)OC1(C)C.N#Cc1cc(B(O)O)cnc1N
InChIInChI=1S/C12H16BN3O2.C6H6BN3O2/c1-11(2)12(3,4)18-13(17-11)9-5-8(6-14)10(15)16-7-9;8-2-4-1-5(7(11)12)3-10-6(4)9/h5,7H,1-4H3,(H2,15,16);1,3,11-12H,(H2,9,10)
InChIKeyLIDMIGFFZLTFRS-UHFFFAOYSA-N
XLogP-0.95
TPSA184.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.04
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 53216772
2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847702
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 46739526
2-(2-methoxyethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847630
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide
CID 90210897
2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
CID 66781540
3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 90286437
2-[2-[(R)-methylsulfinyl]ethylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 99905740
2-(oxetan-3-ylmethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847548
2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 59619681
2-(oxolan-3-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847586

Frequently Asked Questions

What is the IUPAC name of (6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The IUPAC name of (6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile (CID 159357814) is (6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for (6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for (6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile is CC1(C)OB(c2cnc(N)c(C#N)c2)OC1(C)C.N#Cc1cc(B(O)O)cnc1N.
What is the InChIKey of (6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
The InChIKey is LIDMIGFFZLTFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BN3O2.C6H6BN3O2/c1-11(2)12(3,4)18-13(17-11)9-5-8(6-14)10(15)16-7-9;8-2-4-1-5(7(11)12)3-10-6(4)9/h5,7H,1-4H3,(H2,15,16);1,3,11-12H,(H2,9,10).
What are the key properties of (6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile?
(6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile has a molecular weight of 408.04 g/mol, XLogP of -0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-5-cyano-3-pyridinyl)boronic acid;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 159357814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).