3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline

C22H18BrN7 — CID 54766465

IUPAC3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
SMILESCc1cccc(-c2[nH]c(CNc3cccc(Br)c3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H18BrN7/c1-14-4-2-7-18(27-14)22-21(15-8-9-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-6-3-5-16(23)10-17/h2-10,12-13,24H,11H2,1H3,(H,28,29)
InChIKeyBVTHZDXMHJBZAJ-UHFFFAOYSA-N
MW460.34 g/mol
LogP4.86
Rot. Bonds5

About 3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline

3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline (PubChem CID 54766465) has the molecular formula C22H18BrN7 and a molecular weight of 460.34 g/mol. Its IUPAC name is 3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
PubChem CID54766465
Molecular FormulaC22H18BrN7
Molecular Weight460.34 g/mol
Exact Mass459.08
IUPAC Name3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
SMILESCc1cccc(-c2[nH]c(CNc3cccc(Br)c3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H18BrN7/c1-14-4-2-7-18(27-14)22-21(15-8-9-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-6-3-5-16(23)10-17/h2-10,12-13,24H,11H2,1H3,(H,28,29)
InChIKeyBVTHZDXMHJBZAJ-UHFFFAOYSA-N
XLogP4.86
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
The IUPAC name of 3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline (CID 54766465) is 3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline.
What is the SMILES notation for 3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
The canonical SMILES for 3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline is Cc1cccc(-c2[nH]c(CNc3cccc(Br)c3)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of 3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
The InChIKey is BVTHZDXMHJBZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN7/c1-14-4-2-7-18(27-14)22-21(15-8-9-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-6-3-5-16(23)10-17/h2-10,12-13,24H,11H2,1H3,(H,28,29).
What are the key properties of 3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline has a molecular weight of 460.34 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline is sourced from PubChem (CID 54766465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).