formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile

C23H33BN4O3 — CID 168929880

About formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile

formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile (PubChem CID 168929880) has the molecular formula C23H33BN4O3 and a molecular weight of 424.35 g/mol. Its IUPAC name is formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile.

Molecular Properties

• Compound Name: formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile
• PubChem CID: 168929880
• Molecular Formula: C23H33BN4O3
• Molecular Weight: 424.35 g/mol
• Exact Mass: 424.26
• IUPAC Name: formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile
• SMILES: C=O.CN.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C21H26BN3O2.CH5N.CH2O/c1-14-17(22-26-20(4,5)21(6,7)27-22)10-16(12-25-14)15-8-9-24-18(11-15)19(2,3)13-23;2*1-2/h8-12H,1-7H3;2H2,1H3;1H2
• InChIKey: MSFVIXCXAAQPOW-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.35
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile?

The IUPAC name of formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile (CID 168929880) is formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile.

What is the SMILES notation for formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile?

The canonical SMILES for formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile is C=O.CN.Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile?

The InChIKey is MSFVIXCXAAQPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BN3O2.CH5N.CH2O/c1-14-17(22-26-20(4,5)21(6,7)27-22)10-16(12-25-14)15-8-9-24-18(11-15)19(2,3)13-23;2*1-2/h8-12H,1-7H3;2H2,1H3;1H2.

What are the key properties of formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile?

formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile has a molecular weight of 424.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formaldehyde;methanamine;2-methyl-2-[4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 168929880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).