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

C24H23N7O2 — CID 54766933

IUPAC3,4-dimethoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
SMILESCOc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1OC
InChIInChI=1S/C24H23N7O2/c1-15-5-4-6-18(28-15)24-23(16-7-10-22-26-14-27-31(22)13-16)29-21(30-24)12-25-17-8-9-19(32-2)20(11-17)33-3/h4-11,13-14,25H,12H2,1-3H3,(H,29,30)
InChIKeyVMFODMXFJCDEFG-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.12
Rot. Bonds7

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

3,4-dimethoxy-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 54766933) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 3,4-dimethoxy-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 Name3,4-dimethoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
PubChem CID54766933
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name3,4-dimethoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
SMILESCOc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1OC
InChIInChI=1S/C24H23N7O2/c1-15-5-4-6-18(28-15)24-23(16-7-10-22-26-14-27-31(22)13-16)29-21(30-24)12-25-17-8-9-19(32-2)20(11-17)33-3/h4-11,13-14,25H,12H2,1-3H3,(H,29,30)
InChIKeyVMFODMXFJCDEFG-UHFFFAOYSA-N
XLogP4.12
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-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 3,4-dimethoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline (CID 54766933) is 3,4-dimethoxy-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 3,4-dimethoxy-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 3,4-dimethoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline is COc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-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 VMFODMXFJCDEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-15-5-4-6-18(28-15)24-23(16-7-10-22-26-14-27-31(22)13-16)29-21(30-24)12-25-17-8-9-19(32-2)20(11-17)33-3/h4-11,13-14,25H,12H2,1-3H3,(H,29,30).
What are the key properties of 3,4-dimethoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
3,4-dimethoxy-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 441.50 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-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 54766933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).