N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C12H19N5OS — CID 56910638

IUPACN-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCSCCNc1nc(COC)nc2c1cnn2C
InChIInChI=1S/C12H19N5OS/c1-4-19-6-5-13-11-9-7-14-17(2)12(9)16-10(15-11)8-18-3/h7H,4-6,8H2,1-3H3,(H,13,15,16)
InChIKeyDUPPMPDEOMUTSR-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.67
Rot. Bonds7

About N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 56910638) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID56910638
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC NameN-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCSCCNc1nc(COC)nc2c1cnn2C
InChIInChI=1S/C12H19N5OS/c1-4-19-6-5-13-11-9-7-14-17(2)12(9)16-10(15-11)8-18-3/h7H,4-6,8H2,1-3H3,(H,13,15,16)
InChIKeyDUPPMPDEOMUTSR-UHFFFAOYSA-N
XLogP1.67
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 56910638) is N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is CCSCCNc1nc(COC)nc2c1cnn2C.
What is the InChIKey of N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DUPPMPDEOMUTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-4-19-6-5-13-11-9-7-14-17(2)12(9)16-10(15-11)8-18-3/h7H,4-6,8H2,1-3H3,(H,13,15,16).
What are the key properties of N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 281.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)-6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56910638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).