4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline

C27H24N6O2 — CID 135497868

IUPAC4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESCCOCCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C27H24N6O2/c1-2-34-10-11-35-16-18-7-5-9-23-24(18)31-27(30-23)25-21-12-19(14-29-26(21)33-32-25)22-15-28-13-17-6-3-4-8-20(17)22/h3-9,12-15H,2,10-11,16H2,1H3,(H,30,31)(H,29,32,33)
InChIKeyIGZLJEIRMNHDOY-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.27
Rot. Bonds8

About 4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline

4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (PubChem CID 135497868) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.

Molecular Properties

Compound Name4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
PubChem CID135497868
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline
SMILESCCOCCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C27H24N6O2/c1-2-34-10-11-35-16-18-7-5-9-23-24(18)31-27(30-23)25-21-12-19(14-29-26(21)33-32-25)22-15-28-13-17-6-3-4-8-20(17)22/h3-9,12-15H,2,10-11,16H2,1H3,(H,30,31)(H,29,32,33)
InChIKeyIGZLJEIRMNHDOY-UHFFFAOYSA-N
XLogP5.27
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10217590
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-methoxyethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440821
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(piperidin-4-ylmethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440830
4-(3-(5-morpholino-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497787
(5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)-N-methylmethanamine
CID 135497791
N-((5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylpyridin-3-yl)methyl)ethanamine
CID 135497794
3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-5-(pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridine
CID 135497800
N-((5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)propan-1-amine
CID 135497814
4-(3-(1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497851
4-(3-(4-methyl-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497852
(2-(5-(isoquinolin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzo[d]imidazol-4-yl)methanol
CID 135497853
4-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497854

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The IUPAC name of 4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline (CID 135497868) is 4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline.
What is the SMILES notation for 4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The canonical SMILES for 4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is CCOCCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of 4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
The InChIKey is IGZLJEIRMNHDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-2-34-10-11-35-16-18-7-5-9-23-24(18)31-27(30-23)25-21-12-19(14-29-26(21)33-32-25)22-15-28-13-17-6-3-4-8-20(17)22/h3-9,12-15H,2,10-11,16H2,1H3,(H,30,31)(H,29,32,33).
What are the key properties of 4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline?
4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline has a molecular weight of 464.53 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-ethoxyethoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]isoquinoline is sourced from PubChem (CID 135497868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).