1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile

C13H13N5O — CID 170737393

IUPAC1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCn1ncc2cc(C#N)c(N3CC4CC3CO4)nc21
InChIInChI=1S/C13H13N5O/c1-17-12-9(5-15-17)2-8(4-14)13(16-12)18-6-11-3-10(18)7-19-11/h2,5,10-11H,3,6-7H2,1H3
InChIKeyJGNCMLKAZYWHSH-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.82
Rot. Bonds1

About 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile

1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 170737393) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID170737393
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCn1ncc2cc(C#N)c(N3CC4CC3CO4)nc21
InChIInChI=1S/C13H13N5O/c1-17-12-9(5-15-17)2-8(4-14)13(16-12)18-6-11-3-10(18)7-19-11/h2,5,10-11H,3,6-7H2,1H3
InChIKeyJGNCMLKAZYWHSH-UHFFFAOYSA-N
XLogP0.82
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene
CID 170737887
(1S,4S)-5-(2,5-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 118351904
2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile
CID 89497537
1-methylpyrazolo[3,4-c]pyridazine-5-carbonitrile
CID 154673893
(1S,4S)-5-(2,6-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 169246358
5-(2,6-dichloropyrimidin-4-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 131048767
(1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129322117
5-(5-fluoropyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 121020713
(1S,4S)-5-(4,6-dichloro-1-methylimidazo[4,5-c]pyridin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 164757852
3-[(1R)-1-[[4-(3-aminoazetidin-1-yl)-7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 176638122
5-[6-(chloromethyl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 131186257
(1R,4R)-5-pyridin-3-yl-2-oxa-5-azabicyclo[2.2.1]heptane
CID 175860309

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 170737393) is 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile is Cn1ncc2cc(C#N)c(N3CC4CC3CO4)nc21.
What is the InChIKey of 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is JGNCMLKAZYWHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-17-12-9(5-15-17)2-8(4-14)13(16-12)18-6-11-3-10(18)7-19-11/h2,5,10-11H,3,6-7H2,1H3.
What are the key properties of 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile?
1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 255.28 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 170737393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).