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

C26H21N7O — CID 135497787

IUPAC4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine
SMILESc1ccc2c(-c3cnc4n[nH]c(-c5nc6ccc(N7CCOCC7)cc6[nH]5)c4c3)cncc2c1
InChIInChI=1S/C26H21N7O/c1-2-4-19-16(3-1)13-27-15-21(19)17-11-20-24(31-32-25(20)28-14-17)26-29-22-6-5-18(12-23(22)30-26)33-7-9-34-10-8-33/h1-6,11-15H,7-10H2,(H,29,30)(H,28,31,32)
InChIKeyUQABTPYYEALKPO-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.55
Rot. Bonds3

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

4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine (PubChem CID 135497787) has the molecular formula C26H21N7O and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine
PubChem CID135497787
Molecular FormulaC26H21N7O
Molecular Weight447.50 g/mol
Exact Mass447.18
IUPAC Name4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine
SMILESc1ccc2c(-c3cnc4n[nH]c(-c5nc6ccc(N7CCOCC7)cc6[nH]5)c4c3)cncc2c1
InChIInChI=1S/C26H21N7O/c1-2-4-19-16(3-1)13-27-15-21(19)17-11-20-24(31-32-25(20)28-14-17)26-29-22-6-5-18(12-23(22)30-26)33-7-9-34-10-8-33/h1-6,11-15H,7-10H2,(H,29,30)(H,28,31,32)
InChIKeyUQABTPYYEALKPO-UHFFFAOYSA-N
XLogP4.55
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine (CID 135497787) is 4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine is c1ccc2c(-c3cnc4n[nH]c(-c5nc6ccc(N7CCOCC7)cc6[nH]5)c4c3)cncc2c1.
What is the InChIKey of 4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine?
The InChIKey is UQABTPYYEALKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O/c1-2-4-19-16(3-1)13-27-15-21(19)17-11-20-24(31-32-25(20)28-14-17)26-29-22-6-5-18(12-23(22)30-26)33-7-9-34-10-8-33/h1-6,11-15H,7-10H2,(H,29,30)(H,28,31,32).
What are the key properties of 4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine?
4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine has a molecular weight of 447.50 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-benzimidazol-5-yl]morpholine is sourced from PubChem (CID 135497787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).