tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate

C31H40BrN9O2 — CID 86634665

About tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 86634665) has the molecular formula C31H40BrN9O2 and a molecular weight of 650.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 86634665
• Molecular Formula: C31H40BrN9O2
• Molecular Weight: 650.63 g/mol
• Exact Mass: 649.25
• IUPAC Name: tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: Cn1cncc1CN1CCN(c2c(Br)cnc3nc(-c4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cc4)[nH]c23)CC1
• InChI: InChI=1S/C31H40BrN9O2/c1-31(2,3)43-30(42)41-15-11-38(12-16-41)19-22-5-7-23(8-6-22)28-35-26-27(25(32)18-34-29(26)36-28)40-13-9-39(10-14-40)20-24-17-33-21-37(24)4/h5-8,17-18,21H,9-16,19-20H2,1-4H3,(H,34,35,36)
• InChIKey: CVGIKDHYRQWNDT-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 98.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate (CID 86634665) is tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate is Cn1cncc1CN1CCN(c2c(Br)cnc3nc(-c4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cc4)[nH]c23)CC1.

What is the InChIKey of tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is CVGIKDHYRQWNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrN9O2/c1-31(2,3)43-30(42)41-15-11-38(12-16-41)19-22-5-7-23(8-6-22)28-35-26-27(25(32)18-34-29(26)36-28)40-13-9-39(10-14-40)20-24-17-33-21-37(24)4/h5-8,17-18,21H,9-16,19-20H2,1-4H3,(H,34,35,36).

What are the key properties of tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 650.63 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 86634665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).