2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C32H34BClN6O2 — CID 157137034

About 2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 157137034) has the molecular formula C32H34BClN6O2 and a molecular weight of 580.93 g/mol. Its IUPAC name is 2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 157137034
• Molecular Formula: C32H34BClN6O2
• Molecular Weight: 580.93 g/mol
• Exact Mass: 580.25
• IUPAC Name: 2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC1(C)OB(c2ccccc2N)OC1(C)C.Cc1ccc(C#N)c(Cl)n1.Cc1ccc2c(N)nc3ccccc3c2n1
• InChI: InChI=1S/C13H11N3.C12H18BNO2.C7H5ClN2/c1-8-6-7-10-12(15-8)9-4-2-3-5-11(9)16-13(10)14;1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14;1-5-2-3-6(4-9)7(8)10-5/h2-7H,1H3,(H2,14,16);5-8H,14H2,1-4H3;2-3H,1H3
• InChIKey: AJSXKPMBRBSHCT-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.93
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 157137034) is 2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccccc2N)OC1(C)C.Cc1ccc(C#N)c(Cl)n1.Cc1ccc2c(N)nc3ccccc3c2n1.

What is the InChIKey of 2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is AJSXKPMBRBSHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3.C12H18BNO2.C7H5ClN2/c1-8-6-7-10-12(15-8)9-4-2-3-5-11(9)16-13(10)14;1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14;1-5-2-3-6(4-9)7(8)10-5/h2-7H,1H3,(H2,14,16);5-8H,14H2,1-4H3;2-3H,1H3.

What are the key properties of 2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 580.93 g/mol, XLogP of 6.16, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-methylpyridine-3-carbonitrile;2-methylbenzo[h][1,6]naphthyridin-5-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 157137034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).