3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile

C14H12N6O — CID 63220832

IUPAC3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile
SMILESCn1ncc2c(N)nc(COc3cccc(C#N)c3)nc21
InChIInChI=1S/C14H12N6O/c1-20-14-11(7-17-20)13(16)18-12(19-14)8-21-10-4-2-3-9(5-10)6-15/h2-5,7H,8H2,1H3,(H2,16,18,19)
InChIKeyDNEZBARMYKQVEX-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.40
Rot. Bonds3

About 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile

3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile (PubChem CID 63220832) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile
PubChem CID63220832
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile
SMILESCn1ncc2c(N)nc(COc3cccc(C#N)c3)nc21
InChIInChI=1S/C14H12N6O/c1-20-14-11(7-17-20)13(16)18-12(19-14)8-21-10-4-2-3-9(5-10)6-15/h2-5,7H,8H2,1H3,(H2,16,18,19)
InChIKeyDNEZBARMYKQVEX-UHFFFAOYSA-N
XLogP1.40
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile
CID 63220872
4-chloro-6-[(3-chlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221073
4-chloro-6-[(3,4-dichlorophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221169
6-(2,2-difluoroethoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 82006619
3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 87015487
6-(cycloheptyloxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63221063
4-chloro-6-[(4-iodophenoxy)methyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 63221164
3-[methyl-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)amino]benzonitrile
CID 62980884
3-[[6-(methylamino)-2-pyridinyl]methoxy]benzonitrile
CID 79240035
1-methyl-6-(4-methylpentoxymethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63220877
3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl-methylamino]-2-methylpropanenitrile
CID 55163713
6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63221154

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile?
The IUPAC name of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile (CID 63220832) is 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile.
What is the SMILES notation for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile?
The canonical SMILES for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile is Cn1ncc2c(N)nc(COc3cccc(C#N)c3)nc21.
What is the InChIKey of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile?
The InChIKey is DNEZBARMYKQVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c1-20-14-11(7-17-20)13(16)18-12(19-14)8-21-10-4-2-3-9(5-10)6-15/h2-5,7H,8H2,1H3,(H2,16,18,19).
What are the key properties of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile?
3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile has a molecular weight of 280.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile is sourced from PubChem (CID 63220832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).