6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C13H11Cl2N5O — CID 63221106

IUPAC6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(N)nc(COc3cccc(Cl)c3Cl)nc21
InChIInChI=1S/C13H11Cl2N5O/c1-20-13-7(5-17-20)12(16)18-10(19-13)6-21-9-4-2-3-8(14)11(9)15/h2-5H,6H2,1H3,(H2,16,18,19)
InChIKeyQGTFMEMCLRUSCY-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.83
Rot. Bonds3

About 6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 63221106) has the molecular formula C13H11Cl2N5O and a molecular weight of 324.17 g/mol. Its IUPAC name is 6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID63221106
Molecular FormulaC13H11Cl2N5O
Molecular Weight324.17 g/mol
Exact Mass323.03
IUPAC Name6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(N)nc(COc3cccc(Cl)c3Cl)nc21
InChIInChI=1S/C13H11Cl2N5O/c1-20-13-7(5-17-20)12(16)18-10(19-13)6-21-9-4-2-3-8(14)11(9)15/h2-5H,6H2,1H3,(H2,16,18,19)
InChIKeyQGTFMEMCLRUSCY-UHFFFAOYSA-N
XLogP2.83
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 63221106) is 6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(N)nc(COc3cccc(Cl)c3Cl)nc21.
What is the InChIKey of 6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QGTFMEMCLRUSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5O/c1-20-13-7(5-17-20)12(16)18-10(19-13)6-21-9-4-2-3-8(14)11(9)15/h2-5H,6H2,1H3,(H2,16,18,19).
What are the key properties of 6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 324.17 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 63221106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).