3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C12H11FN6 — CID 139559153

IUPAC3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(-c2ccc(N)cc2F)c2c(N)ncnc21
InChIInChI=1S/C12H11FN6/c1-19-12-9(11(15)16-5-17-12)10(18-19)7-3-2-6(14)4-8(7)13/h2-5H,14H2,1H3,(H2,15,16,17)
InChIKeyJLHYKHQNDVGSQF-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.33
Rot. Bonds1

About 3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 139559153) has the molecular formula C12H11FN6 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID139559153
Molecular FormulaC12H11FN6
Molecular Weight258.26 g/mol
Exact Mass258.10
IUPAC Name3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(-c2ccc(N)cc2F)c2c(N)ncnc21
InChIInChI=1S/C12H11FN6/c1-19-12-9(11(15)16-5-17-12)10(18-19)7-3-2-6(14)4-8(7)13/h2-5H,14H2,1H3,(H2,15,16,17)
InChIKeyJLHYKHQNDVGSQF-UHFFFAOYSA-N
XLogP1.33
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 139559153) is 3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1nc(-c2ccc(N)cc2F)c2c(N)ncnc21.
What is the InChIKey of 3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JLHYKHQNDVGSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN6/c1-19-12-9(11(15)16-5-17-12)10(18-19)7-3-2-6(14)4-8(7)13/h2-5H,14H2,1H3,(H2,15,16,17).
What are the key properties of 3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 258.26 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 139559153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).