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

C15H18N6O — CID 24905251

IUPAC3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C15H18N6O/c1-8(2)21-15-12(14(17)18-7-19-15)13(20-21)9-4-5-10(16)11(6-9)22-3/h4-8H,16H2,1-3H3,(H2,17,18,19)
InChIKeyJDOVRLNHIYWZKZ-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.25
Rot. Bonds3

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

3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 24905251) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID24905251
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C15H18N6O/c1-8(2)21-15-12(14(17)18-7-19-15)13(20-21)9-4-5-10(16)11(6-9)22-3/h4-8H,16H2,1-3H3,(H2,17,18,19)
InChIKeyJDOVRLNHIYWZKZ-UHFFFAOYSA-N
XLogP2.25
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 24905251) is 3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1N.
What is the InChIKey of 3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JDOVRLNHIYWZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c1-8(2)21-15-12(14(17)18-7-19-15)13(20-21)9-4-5-10(16)11(6-9)22-3/h4-8H,16H2,1-3H3,(H2,17,18,19).
What are the key properties of 3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 298.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 24905251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).