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

C15H14Cl2FN5 — CID 71605754

IUPAC3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(C(F)c2cccc(Cl)c2Cl)c2c(N)ncnc21
InChIInChI=1S/C15H14Cl2FN5/c1-7(2)23-15-10(14(19)20-6-21-15)13(22-23)12(18)8-4-3-5-9(16)11(8)17/h3-7,12H,1-2H3,(H2,19,20,21)
InChIKeyFXQADKIFVJVYPU-UHFFFAOYSA-N
MW354.22 g/mol
LogP4.36
Rot. Bonds3

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

3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71605754) has the molecular formula C15H14Cl2FN5 and a molecular weight of 354.22 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71605754
Molecular FormulaC15H14Cl2FN5
Molecular Weight354.22 g/mol
Exact Mass353.06
IUPAC Name3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(C(F)c2cccc(Cl)c2Cl)c2c(N)ncnc21
InChIInChI=1S/C15H14Cl2FN5/c1-7(2)23-15-10(14(19)20-6-21-15)13(22-23)12(18)8-4-3-5-9(16)11(8)17/h3-7,12H,1-2H3,(H2,19,20,21)
InChIKeyFXQADKIFVJVYPU-UHFFFAOYSA-N
XLogP4.36
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 71605754) is 3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(C(F)c2cccc(Cl)c2Cl)c2c(N)ncnc21.
What is the InChIKey of 3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FXQADKIFVJVYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FN5/c1-7(2)23-15-10(14(19)20-6-21-15)13(22-23)12(18)8-4-3-5-9(16)11(8)17/h3-7,12H,1-2H3,(H2,19,20,21).
What are the key properties of 3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 354.22 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71605754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).