7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine

C12H11N5S — CID 76847201

IUPAC7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(SCc2ccccc2)c2[nH]ncc2n1
InChIInChI=1S/C12H11N5S/c13-12-15-9-6-14-17-10(9)11(16-12)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,17)(H2,13,15,16)
InChIKeyHYBYOIASLJCEMA-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.23
Rot. Bonds3

About 7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine

7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine (PubChem CID 76847201) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine
PubChem CID76847201
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine
SMILESNc1nc(SCc2ccccc2)c2[nH]ncc2n1
InChIInChI=1S/C12H11N5S/c13-12-15-9-6-14-17-10(9)11(16-12)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,17)(H2,13,15,16)
InChIKeyHYBYOIASLJCEMA-UHFFFAOYSA-N
XLogP2.23
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine (CID 76847201) is 7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine is Nc1nc(SCc2ccccc2)c2[nH]ncc2n1.
What is the InChIKey of 7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is HYBYOIASLJCEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c13-12-15-9-6-14-17-10(9)11(16-12)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,14,17)(H2,13,15,16).
What are the key properties of 7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 257.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfanyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 76847201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).