5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane

C45H42BBrN10O2 — CID 158794802

About 5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane

5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane (PubChem CID 158794802) has the molecular formula C45H42BBrN10O2 and a molecular weight of 845.62 g/mol. Its IUPAC name is 5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane.

Molecular Properties

• Compound Name: 5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane
• PubChem CID: 158794802
• Molecular Formula: C45H42BBrN10O2
• Molecular Weight: 845.62 g/mol
• Exact Mass: 844.28
• IUPAC Name: 5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane
• SMILES: C.Nc1cncc(Br)c1.[C-]#[N+]c1cccc(-c2ncc3ccc(-c4cncc(N)c4)cn23)c1.[C-]#[N+]c1cccc(-c2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cn23)c1
• InChI: InChI=1S/C20H20BN3O2.C19H13N5.C5H5BrN2.CH4/c1-19(2)20(3,4)26-21(25-19)15-9-10-17-12-23-18(24(17)13-15)14-7-6-8-16(11-14)22-5;1-21-17-4-2-3-13(8-17)19-23-11-18-6-5-14(12-24(18)19)15-7-16(20)10-22-9-15;6-4-1-5(7)3-8-2-4;/h6-13H,1-4H3;2-12H,20H2;1-3H,7H2;1H4
• InChIKey: ISSSBWXTXFWPGX-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 139.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.62
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane?

The IUPAC name of 5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane (CID 158794802) is 5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane.

What is the SMILES notation for 5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane?

The canonical SMILES for 5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane is C.Nc1cncc(Br)c1.[C-]#[N+]c1cccc(-c2ncc3ccc(-c4cncc(N)c4)cn23)c1.[C-]#[N+]c1cccc(-c2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cn23)c1.

What is the InChIKey of 5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane?

The InChIKey is ISSSBWXTXFWPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN3O2.C19H13N5.C5H5BrN2.CH4/c1-19(2)20(3,4)26-21(25-19)15-9-10-17-12-23-18(24(17)13-15)14-7-6-8-16(11-14)22-5;1-21-17-4-2-3-13(8-17)19-23-11-18-6-5-14(12-24(18)19)15-7-16(20)10-22-9-15;6-4-1-5(7)3-8-2-4;/h6-13H,1-4H3;2-12H,20H2;1-3H,7H2;1H4.

What are the key properties of 5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane?

5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane has a molecular weight of 845.62 g/mol, XLogP of 10.11, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyridin-3-amine;5-[3-(3-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]pyridin-3-amine;3-(3-isocyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,5-a]pyridine;methane is sourced from PubChem (CID 158794802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).