2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile

C14H12N6O — CID 63220872

IUPAC2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile
SMILESCn1ncc2c(N)nc(COc3ccccc3C#N)nc21
InChIInChI=1S/C14H12N6O/c1-20-14-10(7-17-20)13(16)18-12(19-14)8-21-11-5-3-2-4-9(11)6-15/h2-5,7H,8H2,1H3,(H2,16,18,19)
InChIKeyRHRQEKUTCNAWLC-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.40
Rot. Bonds3

About 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile

2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile (PubChem CID 63220872) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile
PubChem CID63220872
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile
SMILESCn1ncc2c(N)nc(COc3ccccc3C#N)nc21
InChIInChI=1S/C14H12N6O/c1-20-14-10(7-17-20)13(16)18-12(19-14)8-21-11-5-3-2-4-9(11)6-15/h2-5,7H,8H2,1H3,(H2,16,18,19)
InChIKeyRHRQEKUTCNAWLC-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

6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63221106
3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile
CID 63220832
6-[(4-bromo-2-methylphenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63221383
1-methyl-6-(1-phenylethoxymethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63221104
6-(2-methoxyethoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63220831
2-[4-[6-(methoxymethyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 56883146
2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 65416219
6-(2,2-difluoroethoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 82006619
4-amino-2-[(2-bromophenoxy)methyl]pyrimidine-5-carbonitrile
CID 82168376
6-(cycloheptyloxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63221063
1-methyl-6-(4-methylpentoxymethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63220877
2-[(5-methyl-1,2,4-thiadiazol-3-yl)methoxy]benzonitrile
CID 59957028

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile?
The IUPAC name of 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile (CID 63220872) is 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile?
The canonical SMILES for 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile is Cn1ncc2c(N)nc(COc3ccccc3C#N)nc21.
What is the InChIKey of 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile?
The InChIKey is RHRQEKUTCNAWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c1-20-14-10(7-17-20)13(16)18-12(19-14)8-21-11-5-3-2-4-9(11)6-15/h2-5,7H,8H2,1H3,(H2,16,18,19).
What are the key properties of 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile?
2-[(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 2-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methoxy]benzonitrile is sourced from PubChem (CID 63220872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).