ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate

C23H20N6O3 — CID 135497807

IUPACethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C23H20N6O3/c1-3-32-23(30)16-7-14(9-24-10-16)15-8-17-20(28-29-21(17)25-11-15)22-26-18-6-4-5-13(12-31-2)19(18)27-22/h4-11H,3,12H2,1-2H3,(H,26,27)(H,25,28,29)
InChIKeyIQGOTQNQLZGFPY-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.89
Rot. Bonds6

About ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate

ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate (PubChem CID 135497807) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate
PubChem CID135497807
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Nameethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C23H20N6O3/c1-3-32-23(30)16-7-14(9-24-10-16)15-8-17-20(28-29-21(17)25-11-15)22-26-18-6-4-5-13(12-31-2)19(18)27-22/h4-11H,3,12H2,1-2H3,(H,26,27)(H,25,28,29)
InChIKeyIQGOTQNQLZGFPY-UHFFFAOYSA-N
XLogP3.89
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate (CID 135497807) is ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc3n[nH]c(-c4nc5c(COC)cccc5[nH]4)c3c2)c1.
What is the InChIKey of ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate?
The InChIKey is IQGOTQNQLZGFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-3-32-23(30)16-7-14(9-24-10-16)15-8-17-20(28-29-21(17)25-11-15)22-26-18-6-4-5-13(12-31-2)19(18)27-22/h4-11H,3,12H2,1-2H3,(H,26,27)(H,25,28,29).
What are the key properties of ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate?
ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate has a molecular weight of 428.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 135497807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).