1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide

C21H18N8O2 — CID 157018448

IUPAC1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCc1nc2nc(C)c(NC(=O)c3nn(Cc4ccccc4)c4ncccc34)c(=O)n2[nH]1
InChIInChI=1S/C21H18N8O2/c1-12-16(20(31)29-21(23-12)24-13(2)26-29)25-19(30)17-15-9-6-10-22-18(15)28(27-17)11-14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,25,30)(H,23,24,26)
InChIKeyPHNKLLMMOFEHPL-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.08
Rot. Bonds4

About 1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide

1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 157018448) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide
PubChem CID157018448
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCc1nc2nc(C)c(NC(=O)c3nn(Cc4ccccc4)c4ncccc34)c(=O)n2[nH]1
InChIInChI=1S/C21H18N8O2/c1-12-16(20(31)29-21(23-12)24-13(2)26-29)25-19(30)17-15-9-6-10-22-18(15)28(27-17)11-14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,25,30)(H,23,24,26)
InChIKeyPHNKLLMMOFEHPL-UHFFFAOYSA-N
XLogP2.08
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide (CID 157018448) is 1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide is Cc1nc2nc(C)c(NC(=O)c3nn(Cc4ccccc4)c4ncccc34)c(=O)n2[nH]1.
What is the InChIKey of 1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is PHNKLLMMOFEHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2/c1-12-16(20(31)29-21(23-12)24-13(2)26-29)25-19(30)17-15-9-6-10-22-18(15)28(27-17)11-14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,25,30)(H,23,24,26).
What are the key properties of 1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide?
1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2,5-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 157018448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).