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

C22H25BrN6O3 — CID 87067742

IUPACtert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CN1
InChIInChI=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)
InChIKeyUAZIIQPGXDHRMC-UHFFFAOYSA-N
MW501.39 g/mol
LogP3.97
Rot. Bonds3

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 Nametert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate
PubChem CID87067742
Molecular FormulaC22H25BrN6O3
Molecular Weight501.39 g/mol
Exact Mass500.12
IUPAC Nametert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CN1
InChIInChI=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)
InChIKeyUAZIIQPGXDHRMC-UHFFFAOYSA-N
XLogP3.97
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).