4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline

C22H29BrN6 — CID 46868508

IUPAC4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline
SMILESCC(C)CN1CCN(c2c(Br)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1
InChIInChI=1S/C22H29BrN6/c1-15(2)14-28-9-11-29(12-10-28)20-18(23)13-24-22-19(20)25-21(26-22)16-5-7-17(8-6-16)27(3)4/h5-8,13,15H,9-12,14H2,1-4H3,(H,24,25,26)
InChIKeyKPJFDHNWODSGIS-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.23
Rot. Bonds5

About 4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline

4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline (PubChem CID 46868508) has the molecular formula C22H29BrN6 and a molecular weight of 457.42 g/mol. Its IUPAC name is 4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline
PubChem CID46868508
Molecular FormulaC22H29BrN6
Molecular Weight457.42 g/mol
Exact Mass456.16
IUPAC Name4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline
SMILESCC(C)CN1CCN(c2c(Br)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1
InChIInChI=1S/C22H29BrN6/c1-15(2)14-28-9-11-29(12-10-28)20-18(23)13-24-22-19(20)25-21(26-22)16-5-7-17(8-6-16)27(3)4/h5-8,13,15H,9-12,14H2,1-4H3,(H,24,25,26)
InChIKeyKPJFDHNWODSGIS-UHFFFAOYSA-N
XLogP4.23
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline (CID 46868508) is 4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline is CC(C)CN1CCN(c2c(Br)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1.
What is the InChIKey of 4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline?
The InChIKey is KPJFDHNWODSGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN6/c1-15(2)14-28-9-11-29(12-10-28)20-18(23)13-24-22-19(20)25-21(26-22)16-5-7-17(8-6-16)27(3)4/h5-8,13,15H,9-12,14H2,1-4H3,(H,24,25,26).
What are the key properties of 4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline?
4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline has a molecular weight of 457.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-7-[4-(2-methylpropyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 46868508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).