5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile

C24H23N9O2 — CID 126680434

IUPAC5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile
SMILESCC(=O)N1CCN(c2ccc(-c3ccc(COc4cc(N)nc5n[nH]nc45)c(C#N)c3)cn2)CC1
InChIInChI=1S/C24H23N9O2/c1-15(34)32-6-8-33(9-7-32)22-5-4-17(13-27-22)16-2-3-18(19(10-16)12-25)14-35-20-11-21(26)28-24-23(20)29-31-30-24/h2-5,10-11,13H,6-9,14H2,1H3,(H3,26,28,29,30,31)
InChIKeyAKWGGRKKDRBJQM-UHFFFAOYSA-N
MW469.51 g/mol
LogP2.12
Rot. Bonds5

About 5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile

5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile (PubChem CID 126680434) has the molecular formula C24H23N9O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile
PubChem CID126680434
Molecular FormulaC24H23N9O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile
SMILESCC(=O)N1CCN(c2ccc(-c3ccc(COc4cc(N)nc5n[nH]nc45)c(C#N)c3)cn2)CC1
InChIInChI=1S/C24H23N9O2/c1-15(34)32-6-8-33(9-7-32)22-5-4-17(13-27-22)16-2-3-18(19(10-16)12-25)14-35-20-11-21(26)28-24-23(20)29-31-30-24/h2-5,10-11,13H,6-9,14H2,1H3,(H3,26,28,29,30,31)
InChIKeyAKWGGRKKDRBJQM-UHFFFAOYSA-N
XLogP2.12
TPSA149.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3,6-diamino-2-hydrazinyl-4-pyridinyl)oxymethyl]-5-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]benzonitrile
CID 126680037
7-[[2-chloro-6-fluoro-3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methoxy]-2H-triazolo[4,5-b]pyridin-5-amine
CID 126680454
7-[(2-methyl-4-pyridin-3-ylphenyl)methoxy]-2H-triazolo[4,5-b]pyridin-5-amine
CID 160912493
[5-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-2-pyridinyl]methanol
CID 126680018
4-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 162725532
tert-butyl 4-[5-(3-cyano-1H-indol-6-yl)-2-pyridinyl]piperazine-1-carboxylate;ethane
CID 164553944
1-[4-[5-(3-methylsulfanylphenyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 167219049
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
1-[4-[5-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]-2-pyridinyl]piperazin-1-yl]ethanone;ethane
CID 164553749
6-(4-acetylpiperazin-1-yl)-4-amino-2-ethoxypyridine-3-carbonitrile
CID 70924776
3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-4-chloro-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 126678896
4-[5-(4-acetamido-3-aminophenyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 118108439

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile?
The IUPAC name of 5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile (CID 126680434) is 5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile?
The canonical SMILES for 5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile is CC(=O)N1CCN(c2ccc(-c3ccc(COc4cc(N)nc5n[nH]nc45)c(C#N)c3)cn2)CC1.
What is the InChIKey of 5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile?
The InChIKey is AKWGGRKKDRBJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O2/c1-15(34)32-6-8-33(9-7-32)22-5-4-17(13-27-22)16-2-3-18(19(10-16)12-25)14-35-20-11-21(26)28-24-23(20)29-31-30-24/h2-5,10-11,13H,6-9,14H2,1H3,(H3,26,28,29,30,31).
What are the key properties of 5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile?
5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile has a molecular weight of 469.51 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 126680434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).