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

C27H23N7O — CID 135497872

IUPACN-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide
SMILESCC(C)(C)NC(=O)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C27H23N7O/c1-27(2,3)32-26(35)18-9-6-10-21-22(18)31-25(30-21)23-19-11-16(13-29-24(19)34-33-23)20-14-28-12-15-7-4-5-8-17(15)20/h4-14H,1-3H3,(H,30,31)(H,32,35)(H,29,33,34)
InChIKeyZNVDBBVEXDCYGV-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.24
Rot. Bonds3

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

N-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 135497872) has the molecular formula C27H23N7O and a molecular weight of 461.53 g/mol. Its IUPAC name is N-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide
PubChem CID135497872
Molecular FormulaC27H23N7O
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC NameN-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide
SMILESCC(C)(C)NC(=O)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C27H23N7O/c1-27(2,3)32-26(35)18-9-6-10-21-22(18)31-25(30-21)23-19-11-16(13-29-24(19)34-33-23)20-14-28-12-15-7-4-5-8-17(15)20/h4-14H,1-3H3,(H,30,31)(H,32,35)(H,29,33,34)
InChIKeyZNVDBBVEXDCYGV-UHFFFAOYSA-N
XLogP5.24
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide (CID 135497872) is N-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide is CC(C)(C)NC(=O)c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of N-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is ZNVDBBVEXDCYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O/c1-27(2,3)32-26(35)18-9-6-10-21-22(18)31-25(30-21)23-19-11-16(13-29-24(19)34-33-23)20-14-28-12-15-7-4-5-8-17(15)20/h4-14H,1-3H3,(H,30,31)(H,32,35)(H,29,33,34).
What are the key properties of N-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide?
N-tert-butyl-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 5.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 135497872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).