N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine

C27H25N7 — CID 135497855

IUPACN-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine
SMILESCCN(CC)Cc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C27H25N7/c1-3-34(4-2)16-18-9-7-11-23-24(18)31-27(30-23)25-21-12-19(14-29-26(21)33-32-25)22-15-28-13-17-8-5-6-10-20(17)22/h5-15H,3-4,16H2,1-2H3,(H,30,31)(H,29,32,33)
InChIKeyHAIHTRCFSLFERU-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.56
Rot. Bonds6

About N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine

N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine (PubChem CID 135497855) has the molecular formula C27H25N7 and a molecular weight of 447.55 g/mol. Its IUPAC name is N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine
PubChem CID135497855
Molecular FormulaC27H25N7
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC NameN-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine
SMILESCCN(CC)Cc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C27H25N7/c1-3-34(4-2)16-18-9-7-11-23-24(18)31-27(30-23)25-21-12-19(14-29-26(21)33-32-25)22-15-28-13-17-8-5-6-10-20(17)22/h5-15H,3-4,16H2,1-2H3,(H,30,31)(H,29,32,33)
InChIKeyHAIHTRCFSLFERU-UHFFFAOYSA-N
XLogP5.56
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine (CID 135497855) is N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine is CCN(CC)Cc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine?
The InChIKey is HAIHTRCFSLFERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7/c1-3-34(4-2)16-18-9-7-11-23-24(18)31-27(30-23)25-21-12-19(14-29-26(21)33-32-25)22-15-28-13-17-8-5-6-10-20(17)22/h5-15H,3-4,16H2,1-2H3,(H,30,31)(H,29,32,33).
What are the key properties of N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine?
N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine has a molecular weight of 447.55 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 135497855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).