1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid

C17H18N6O3 — CID 136662035

IUPAC1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(NC3CC(c4cc(=O)[nH]cn4)C3)c12
InChIInChI=1S/C17H18N6O3/c1-8-14-15(11(17(25)26)6-18-16(14)23(2)22-8)21-10-3-9(4-10)12-5-13(24)20-7-19-12/h5-7,9-10H,3-4H2,1-2H3,(H,18,21)(H,25,26)(H,19,20,24)
InChIKeyYZKJGWVGPCLSLX-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.42
Rot. Bonds4

About 1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid

1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 136662035) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID136662035
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(NC3CC(c4cc(=O)[nH]cn4)C3)c12
InChIInChI=1S/C17H18N6O3/c1-8-14-15(11(17(25)26)6-18-16(14)23(2)22-8)21-10-3-9(4-10)12-5-13(24)20-7-19-12/h5-7,9-10H,3-4H2,1-2H3,(H,18,21)(H,25,26)(H,19,20,24)
InChIKeyYZKJGWVGPCLSLX-UHFFFAOYSA-N
XLogP1.42
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 136662035) is 1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(C)c2ncc(C(=O)O)c(NC3CC(c4cc(=O)[nH]cn4)C3)c12.
What is the InChIKey of 1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is YZKJGWVGPCLSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-8-14-15(11(17(25)26)6-18-16(14)23(2)22-8)21-10-3-9(4-10)12-5-13(24)20-7-19-12/h5-7,9-10H,3-4H2,1-2H3,(H,18,21)(H,25,26)(H,19,20,24).
What are the key properties of 1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid?
1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 354.37 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[[3-(6-oxo-1H-pyrimidin-4-yl)cyclobutyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 136662035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).