6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine

C26H32BrN9 — CID 23585531

IUPAC6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine
SMILESCn1cncc1CN1CCN(c2c(Br)cnc3nc(-c4ccc(CN5CCNCC5)cc4)[nH]c23)CC1
InChIInChI=1S/C26H32BrN9/c1-33-18-29-14-21(33)17-35-10-12-36(13-11-35)24-22(27)15-30-26-23(24)31-25(32-26)20-4-2-19(3-5-20)16-34-8-6-28-7-9-34/h2-5,14-15,18,28H,6-13,16-17H2,1H3,(H,30,31,32)
InChIKeyOPUYKPJVMJAKHS-UHFFFAOYSA-N
MW550.51 g/mol
LogP2.85
Rot. Bonds6

About 6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine

6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 23585531) has the molecular formula C26H32BrN9 and a molecular weight of 550.51 g/mol. Its IUPAC name is 6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine
PubChem CID23585531
Molecular FormulaC26H32BrN9
Molecular Weight550.51 g/mol
Exact Mass549.20
IUPAC Name6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine
SMILESCn1cncc1CN1CCN(c2c(Br)cnc3nc(-c4ccc(CN5CCNCC5)cc4)[nH]c23)CC1
InChIInChI=1S/C26H32BrN9/c1-33-18-29-14-21(33)17-35-10-12-36(13-11-35)24-22(27)15-30-26-23(24)31-25(32-26)20-4-2-19(3-5-20)16-34-8-6-28-7-9-34/h2-5,14-15,18,28H,6-13,16-17H2,1H3,(H,30,31,32)
InChIKeyOPUYKPJVMJAKHS-UHFFFAOYSA-N
XLogP2.85
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine (CID 23585531) is 6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine is Cn1cncc1CN1CCN(c2c(Br)cnc3nc(-c4ccc(CN5CCNCC5)cc4)[nH]c23)CC1.
What is the InChIKey of 6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is OPUYKPJVMJAKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN9/c1-33-18-29-14-21(33)17-35-10-12-36(13-11-35)24-22(27)15-30-26-23(24)31-25(32-26)20-4-2-19(3-5-20)16-34-8-6-28-7-9-34/h2-5,14-15,18,28H,6-13,16-17H2,1H3,(H,30,31,32).
What are the key properties of 6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine?
6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 550.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-[4-(piperazin-1-ylmethyl)phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 23585531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).