6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C13H11Cl2N5S — CID 63221154

IUPAC6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(N)nc(CSc3cc(Cl)ccc3Cl)nc21
InChIInChI=1S/C13H11Cl2N5S/c1-20-13-8(5-17-20)12(16)18-11(19-13)6-21-10-4-7(14)2-3-9(10)15/h2-5H,6H2,1H3,(H2,16,18,19)
InChIKeySOPKZBUUEGVHOT-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.54
Rot. Bonds3

About 6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 63221154) has the molecular formula C13H11Cl2N5S and a molecular weight of 340.24 g/mol. Its IUPAC name is 6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID63221154
Molecular FormulaC13H11Cl2N5S
Molecular Weight340.24 g/mol
Exact Mass339.01
IUPAC Name6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(N)nc(CSc3cc(Cl)ccc3Cl)nc21
InChIInChI=1S/C13H11Cl2N5S/c1-20-13-8(5-17-20)12(16)18-11(19-13)6-21-10-4-7(14)2-3-9(10)15/h2-5H,6H2,1H3,(H2,16,18,19)
InChIKeySOPKZBUUEGVHOT-UHFFFAOYSA-N
XLogP3.54
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 63221154) is 6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(N)nc(CSc3cc(Cl)ccc3Cl)nc21.
What is the InChIKey of 6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SOPKZBUUEGVHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5S/c1-20-13-8(5-17-20)12(16)18-11(19-13)6-21-10-4-7(14)2-3-9(10)15/h2-5H,6H2,1H3,(H2,16,18,19).
What are the key properties of 6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 340.24 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dichlorophenyl)sulfanylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 63221154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).