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

C25H28BrN7 — CID 46868647

IUPAC4-[6-bromo-7-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline
SMILESCC(c1ccncc1)N1CCN(c2c(Br)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1
InChIInChI=1S/C25H28BrN7/c1-17(18-8-10-27-11-9-18)32-12-14-33(15-13-32)23-21(26)16-28-25-22(23)29-24(30-25)19-4-6-20(7-5-19)31(2)3/h4-11,16-17H,12-15H2,1-3H3,(H,28,29,30)
InChIKeyHIITXBGCPLLMTN-UHFFFAOYSA-N
MW506.45 g/mol
LogP4.73
Rot. Bonds5

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

4-[6-bromo-7-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline (PubChem CID 46868647) has the molecular formula C25H28BrN7 and a molecular weight of 506.45 g/mol. Its IUPAC name is 4-[6-bromo-7-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[6-bromo-7-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline
PubChem CID46868647
Molecular FormulaC25H28BrN7
Molecular Weight506.45 g/mol
Exact Mass505.16
IUPAC Name4-[6-bromo-7-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline
SMILESCC(c1ccncc1)N1CCN(c2c(Br)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1
InChIInChI=1S/C25H28BrN7/c1-17(18-8-10-27-11-9-18)32-12-14-33(15-13-32)23-21(26)16-28-25-22(23)29-24(30-25)19-4-6-20(7-5-19)31(2)3/h4-11,16-17H,12-15H2,1-3H3,(H,28,29,30)
InChIKeyHIITXBGCPLLMTN-UHFFFAOYSA-N
XLogP4.73
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[6-bromo-7-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline (CID 46868647) is 4-[6-bromo-7-[4-(1-pyridin-4-ylethyl)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-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[6-bromo-7-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline is CC(c1ccncc1)N1CCN(c2c(Br)cnc3nc(-c4ccc(N(C)C)cc4)[nH]c23)CC1.
What is the InChIKey of 4-[6-bromo-7-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline?
The InChIKey is HIITXBGCPLLMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN7/c1-17(18-8-10-27-11-9-18)32-12-14-33(15-13-32)23-21(26)16-28-25-22(23)29-24(30-25)19-4-6-20(7-5-19)31(2)3/h4-11,16-17H,12-15H2,1-3H3,(H,28,29,30).
What are the key properties of 4-[6-bromo-7-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline?
4-[6-bromo-7-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline has a molecular weight of 506.45 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-7-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 46868647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).