4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine

C17H16FN5S — CID 46987905

IUPAC4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine
SMILESFc1ccccc1-n1cc(-c2ccnc(NC3CCSC3)n2)cn1
InChIInChI=1S/C17H16FN5S/c18-14-3-1-2-4-16(14)23-10-12(9-20-23)15-5-7-19-17(22-15)21-13-6-8-24-11-13/h1-5,7,9-10,13H,6,8,11H2,(H,19,21,22)
InChIKeyLLUGHUDEMHEZGM-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.39
Rot. Bonds4

About 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine

4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine (PubChem CID 46987905) has the molecular formula C17H16FN5S and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine
PubChem CID46987905
Molecular FormulaC17H16FN5S
Molecular Weight341.42 g/mol
Exact Mass341.11
IUPAC Name4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine
SMILESFc1ccccc1-n1cc(-c2ccnc(NC3CCSC3)n2)cn1
InChIInChI=1S/C17H16FN5S/c18-14-3-1-2-4-16(14)23-10-12(9-20-23)15-5-7-19-17(22-15)21-13-6-8-24-11-13/h1-5,7,9-10,13H,6,8,11H2,(H,19,21,22)
InChIKeyLLUGHUDEMHEZGM-UHFFFAOYSA-N
XLogP3.39
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine (CID 46987905) is 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine is Fc1ccccc1-n1cc(-c2ccnc(NC3CCSC3)n2)cn1.
What is the InChIKey of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine?
The InChIKey is LLUGHUDEMHEZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5S/c18-14-3-1-2-4-16(14)23-10-12(9-20-23)15-5-7-19-17(22-15)21-13-6-8-24-11-13/h1-5,7,9-10,13H,6,8,11H2,(H,19,21,22).
What are the key properties of 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine?
4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine has a molecular weight of 341.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 46987905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).