2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide

C26H21N7O — CID 135497869

IUPAC2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(C)NC(=O)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C26H21N7O/c1-14(2)29-26(34)18-8-5-9-21-22(18)31-25(30-21)23-19-10-16(12-28-24(19)33-32-23)20-13-27-11-15-6-3-4-7-17(15)20/h3-14H,1-2H3,(H,29,34)(H,30,31)(H,28,32,33)
InChIKeyISABFXAQXIFBSS-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.85
Rot. Bonds4

About 2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide

2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 135497869) has the molecular formula C26H21N7O and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID135497869
Molecular FormulaC26H21N7O
Molecular Weight447.50 g/mol
Exact Mass447.18
IUPAC Name2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(C)NC(=O)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C26H21N7O/c1-14(2)29-26(34)18-8-5-9-21-22(18)31-25(30-21)23-19-10-16(12-28-24(19)33-32-23)20-13-27-11-15-6-3-4-7-17(15)20/h3-14H,1-2H3,(H,29,34)(H,30,31)(H,28,32,33)
InChIKeyISABFXAQXIFBSS-UHFFFAOYSA-N
XLogP4.85
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide (CID 135497869) is 2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide is CC(C)NC(=O)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of 2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is ISABFXAQXIFBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O/c1-14(2)29-26(34)18-8-5-9-21-22(18)31-25(30-21)23-19-10-16(12-28-24(19)33-32-23)20-13-27-11-15-6-3-4-7-17(15)20/h3-14H,1-2H3,(H,29,34)(H,30,31)(H,28,32,33).
What are the key properties of 2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide?
2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-propan-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 135497869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).