1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

C11H17N5S — CID 58668115

IUPAC1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)SCCCn1ncc2c(N)ncnc21
InChIInChI=1S/C11H17N5S/c1-8(2)17-5-3-4-16-11-9(6-15-16)10(12)13-7-14-11/h6-8H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyKBHHYKFAROQADB-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.94
Rot. Bonds5

About 1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58668115) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID58668115
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)SCCCn1ncc2c(N)ncnc21
InChIInChI=1S/C11H17N5S/c1-8(2)17-5-3-4-16-11-9(6-15-16)10(12)13-7-14-11/h6-8H,3-5H2,1-2H3,(H2,12,13,14)
InChIKeyKBHHYKFAROQADB-UHFFFAOYSA-N
XLogP1.94
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 58668115) is 1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)SCCCn1ncc2c(N)ncnc21.
What is the InChIKey of 1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KBHHYKFAROQADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-8(2)17-5-3-4-16-11-9(6-15-16)10(12)13-7-14-11/h6-8H,3-5H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 251.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58668115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).