tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate

C22H25BrN6O3 — CID 87067742

About tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate

tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate (PubChem CID 87067742) has the molecular formula C22H25BrN6O3 and a molecular weight of 501.39 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate
• PubChem CID: 87067742
• Molecular Formula: C22H25BrN6O3
• Molecular Weight: 501.39 g/mol
• Exact Mass: 500.12
• IUPAC Name: tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CN1
• InChI: InChI=1S/C22H25BrN6O3/c1-22(2,3)32-21(31)29-10-4-5-14(12-25-29)15-6-7-16-19(26-15)28-20(27-16)18(30)13-8-9-24-17(23)11-13/h6-9,11,14,25H,4-5,10,12H2,1-3H3,(H,26,27,28)
• InChIKey: UAZIIQPGXDHRMC-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.39
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate (CID 87067742) is tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CN1.

What is the InChIKey of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate?

The InChIKey is UAZIIQPGXDHRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O3/c1-22(2,3)32-21(31)29-10-4-5-14(12-25-29)15-6-7-16-19(26-15)28-20(27-16)18(30)13-8-9-24-17(23)11-13/h6-9,11,14,25H,4-5,10,12H2,1-3H3,(H,26,27,28).

What are the key properties of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate?

tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate has a molecular weight of 501.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate is sourced from PubChem (CID 87067742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).