4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine

C29H27N7O2 — CID 136657545

IUPAC4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine
SMILESCCOC(c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12)N1CCOCC1
InChIInChI=1S/C29H27N7O2/c1-2-38-29(36-10-12-37-13-11-36)21-8-5-9-24-25(21)33-28(32-24)26-22-14-19(16-31-27(22)35-34-26)23-17-30-15-18-6-3-4-7-20(18)23/h3-9,14-17,29H,2,10-13H2,1H3,(H,32,33)(H,31,34,35)
InChIKeyXQPRFYJOCJOBOU-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.08
Rot. Bonds6

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

4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine (PubChem CID 136657545) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine
PubChem CID136657545
Molecular FormulaC29H27N7O2
Molecular Weight505.58 g/mol
Exact Mass505.22
IUPAC Name4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine
SMILESCCOC(c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12)N1CCOCC1
InChIInChI=1S/C29H27N7O2/c1-2-38-29(36-10-12-37-13-11-36)21-8-5-9-24-25(21)33-28(32-24)26-22-14-19(16-31-27(22)35-34-26)23-17-30-15-18-6-3-4-7-20(18)23/h3-9,14-17,29H,2,10-13H2,1H3,(H,32,33)(H,31,34,35)
InChIKeyXQPRFYJOCJOBOU-UHFFFAOYSA-N
XLogP5.08
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-methoxy-N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 135497823
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
N-ethyl-N-((2-(5-(isoquinolin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzo[d]imidazol-4-yl)methyl)ethanamine
CID 135497855
N-((2-(5-(isoquinolin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzo[d]imidazol-4-yl)methyl)propan-2-amine
CID 135497865
4-(3-(4-(isopropoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497877

Frequently Asked Questions

What is the IUPAC name of 4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine?
The IUPAC name of 4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine (CID 136657545) is 4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine.
What is the SMILES notation for 4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine?
The canonical SMILES for 4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine is CCOC(c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12)N1CCOCC1.
What is the InChIKey of 4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine?
The InChIKey is XQPRFYJOCJOBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-2-38-29(36-10-12-37-13-11-36)21-8-5-9-24-25(21)33-28(32-24)26-22-14-19(16-31-27(22)35-34-26)23-17-30-15-18-6-3-4-7-20(18)23/h3-9,14-17,29H,2,10-13H2,1H3,(H,32,33)(H,31,34,35).
What are the key properties of 4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine?
4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine has a molecular weight of 505.58 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethoxy-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]morpholine is sourced from PubChem (CID 136657545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).