1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine

C13H11ClFN5 — CID 80726222

IUPAC1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1nc(C)nc2c1cnn2-c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H11ClFN5/c1-7-18-12(16-2)9-6-17-20(13(9)19-7)8-3-4-10(14)11(15)5-8/h3-6H,1-2H3,(H,16,18,19)
InChIKeyFXCHMCNKUIVEAT-UHFFFAOYSA-N
MW291.72 g/mol
LogP2.96
Rot. Bonds2

About 1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine

1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 80726222) has the molecular formula C13H11ClFN5 and a molecular weight of 291.72 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID80726222
Molecular FormulaC13H11ClFN5
Molecular Weight291.72 g/mol
Exact Mass291.07
IUPAC Name1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1nc(C)nc2c1cnn2-c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H11ClFN5/c1-7-18-12(16-2)9-6-17-20(13(9)19-7)8-3-4-10(14)11(15)5-8/h3-6H,1-2H3,(H,16,18,19)
InChIKeyFXCHMCNKUIVEAT-UHFFFAOYSA-N
XLogP2.96
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine (CID 80726222) is 1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine is CNc1nc(C)nc2c1cnn2-c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FXCHMCNKUIVEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN5/c1-7-18-12(16-2)9-6-17-20(13(9)19-7)8-3-4-10(14)11(15)5-8/h3-6H,1-2H3,(H,16,18,19).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 291.72 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 80726222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).