1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

C29H26N8O2S — CID 136945774

IUPAC1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCCN7CCCC7)c6)cc45)nc23)s1
InChIInChI=1S/C29H26N8O2S/c1-17(38)23-4-5-24(40-23)27-26-22(6-7-31-27)33-29(34-26)25-21-13-19(15-32-28(21)36-35-25)18-12-20(16-30-14-18)39-11-10-37-8-2-3-9-37/h4-7,12-16H,2-3,8-11H2,1H3,(H,33,34)(H,32,35,36)
InChIKeyFZBOAEFHFBFWOK-UHFFFAOYSA-N
MW550.65 g/mol
LogP5.36
Rot. Bonds8

About 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 136945774) has the molecular formula C29H26N8O2S and a molecular weight of 550.65 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
PubChem CID136945774
Molecular FormulaC29H26N8O2S
Molecular Weight550.65 g/mol
Exact Mass550.19
IUPAC Name1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCCN7CCCC7)c6)cc45)nc23)s1
InChIInChI=1S/C29H26N8O2S/c1-17(38)23-4-5-24(40-23)27-26-22(6-7-31-27)33-29(34-26)25-21-13-19(15-32-28(21)36-35-25)18-12-20(16-30-14-18)39-11-10-37-8-2-3-9-37/h4-7,12-16H,2-3,8-11H2,1H3,(H,33,34)(H,32,35,36)
InChIKeyFZBOAEFHFBFWOK-UHFFFAOYSA-N
XLogP5.36
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 136945774) is 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCCN7CCCC7)c6)cc45)nc23)s1.
What is the InChIKey of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
The InChIKey is FZBOAEFHFBFWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O2S/c1-17(38)23-4-5-24(40-23)27-26-22(6-7-31-27)33-29(34-26)25-21-13-19(15-32-28(21)36-35-25)18-12-20(16-30-14-18)39-11-10-37-8-2-3-9-37/h4-7,12-16H,2-3,8-11H2,1H3,(H,33,34)(H,32,35,36).
What are the key properties of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone?
1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 550.65 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 136945774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).