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

C16H19N5 — CID 53345583

IUPAC3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1C
InChIInChI=1S/C16H19N5/c1-9(2)21-16-13(15(17)18-8-19-16)14(20-21)12-6-5-10(3)11(4)7-12/h5-9H,1-4H3,(H2,17,18,19)
InChIKeyJNIYBOVYGYUEST-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.27
Rot. Bonds2

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

3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53345583) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53345583
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1C
InChIInChI=1S/C16H19N5/c1-9(2)21-16-13(15(17)18-8-19-16)14(20-21)12-6-5-10(3)11(4)7-12/h5-9H,1-4H3,(H2,17,18,19)
InChIKeyJNIYBOVYGYUEST-UHFFFAOYSA-N
XLogP3.27
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 53345583) is 3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JNIYBOVYGYUEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-9(2)21-16-13(15(17)18-8-19-16)14(20-21)12-6-5-10(3)11(4)7-12/h5-9H,1-4H3,(H2,17,18,19).
What are the key properties of 3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 281.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53345583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).