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

C27H23N7O — CID 135497870

IUPACN,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C27H23N7O/c1-3-34(4-2)27(35)19-10-7-11-22-23(19)31-26(30-22)24-20-12-17(14-29-25(20)33-32-24)21-15-28-13-16-8-5-6-9-18(16)21/h5-15H,3-4H2,1-2H3,(H,30,31)(H,29,32,33)
InChIKeyWALDVLHIHTVOPR-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.20
Rot. Bonds5

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

N,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 135497870) has the molecular formula C27H23N7O and a molecular weight of 461.53 g/mol. Its IUPAC name is N,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide
PubChem CID135497870
Molecular FormulaC27H23N7O
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC NameN,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C27H23N7O/c1-3-34(4-2)27(35)19-10-7-11-22-23(19)31-26(30-22)24-20-12-17(14-29-25(20)33-32-24)21-15-28-13-16-8-5-6-9-18(16)21/h5-15H,3-4H2,1-2H3,(H,30,31)(H,29,32,33)
InChIKeyWALDVLHIHTVOPR-UHFFFAOYSA-N
XLogP5.20
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of N,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide (CID 135497870) is N,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide is CCN(CC)C(=O)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of N,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is WALDVLHIHTVOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O/c1-3-34(4-2)27(35)19-10-7-11-22-23(19)31-26(30-22)24-20-12-17(14-29-25(20)33-32-24)21-15-28-13-16-8-5-6-9-18(16)21/h5-15H,3-4H2,1-2H3,(H,30,31)(H,29,32,33).
What are the key properties of N,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide?
N,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 135497870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).