3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C15H17N5S — CID 54585415

IUPAC3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C15H17N5S/c1-9(2)20-15-12(14(16)17-8-18-15)13(19-20)10-5-4-6-11(7-10)21-3/h4-9H,1-3H3,(H2,16,17,18)
InChIKeyYTTJKXSDNVYCBE-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.38
Rot. Bonds3

About 3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 54585415) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID54585415
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCSc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C15H17N5S/c1-9(2)20-15-12(14(16)17-8-18-15)13(19-20)10-5-4-6-11(7-10)21-3/h4-9H,1-3H3,(H2,16,17,18)
InChIKeyYTTJKXSDNVYCBE-UHFFFAOYSA-N
XLogP3.38
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 54585415) is 3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CSc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1.
What is the InChIKey of 3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YTTJKXSDNVYCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-9(2)20-15-12(14(16)17-8-18-15)13(19-20)10-5-4-6-11(7-10)21-3/h4-9H,1-3H3,(H2,16,17,18).
What are the key properties of 3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 299.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 54585415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).