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

C26H19N7O — CID 135497783

IUPACN-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(NC1CC1)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C26H19N7O/c34-26(29-16-8-9-16)18-6-3-7-21-22(18)31-25(30-21)23-19-10-15(12-28-24(19)33-32-23)20-13-27-11-14-4-1-2-5-17(14)20/h1-7,10-13,16H,8-9H2,(H,29,34)(H,30,31)(H,28,32,33)
InChIKeyGZQUZKPBWQXSNS-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.61
Rot. Bonds4

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

N-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 135497783) has the molecular formula C26H19N7O and a molecular weight of 445.49 g/mol. Its IUPAC name is N-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide
PubChem CID135497783
Molecular FormulaC26H19N7O
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC NameN-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(NC1CC1)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C26H19N7O/c34-26(29-16-8-9-16)18-6-3-7-21-22(18)31-25(30-21)23-19-10-15(12-28-24(19)33-32-23)20-13-27-11-14-4-1-2-5-17(14)20/h1-7,10-13,16H,8-9H2,(H,29,34)(H,30,31)(H,28,32,33)
InChIKeyGZQUZKPBWQXSNS-UHFFFAOYSA-N
XLogP4.61
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide (CID 135497783) is N-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide is O=C(NC1CC1)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of N-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is GZQUZKPBWQXSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N7O/c34-26(29-16-8-9-16)18-6-3-7-21-22(18)31-25(30-21)23-19-10-15(12-28-24(19)33-32-23)20-13-27-11-14-4-1-2-5-17(14)20/h1-7,10-13,16H,8-9H2,(H,29,34)(H,30,31)(H,28,32,33).
What are the key properties of N-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide?
N-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 135497783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).