2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine

C21H15FN6OS — CID 56597270

IUPAC2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1-c1ccsc1
InChIInChI=1S/C21H15FN6OS/c22-16-4-2-1-3-13(16)11-28-19(17-5-7-29-27-17)9-18(26-28)21-24-10-15(20(23)25-21)14-6-8-30-12-14/h1-10,12H,11H2,(H2,23,24,25)
InChIKeyDVETVROLDRHQMI-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.49
Rot. Bonds5

About 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine

2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine (PubChem CID 56597270) has the molecular formula C21H15FN6OS and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine
PubChem CID56597270
Molecular FormulaC21H15FN6OS
Molecular Weight418.46 g/mol
Exact Mass418.10
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1-c1ccsc1
InChIInChI=1S/C21H15FN6OS/c22-16-4-2-1-3-13(16)11-28-19(17-5-7-29-27-17)9-18(26-28)21-24-10-15(20(23)25-21)14-6-8-30-12-14/h1-10,12H,11H2,(H2,23,24,25)
InChIKeyDVETVROLDRHQMI-UHFFFAOYSA-N
XLogP4.49
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine (CID 56597270) is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine is Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1-c1ccsc1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine?
The InChIKey is DVETVROLDRHQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6OS/c22-16-4-2-1-3-13(16)11-28-19(17-5-7-29-27-17)9-18(26-28)21-24-10-15(20(23)25-21)14-6-8-30-12-14/h1-10,12H,11H2,(H2,23,24,25).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine?
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine has a molecular weight of 418.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-thiophen-3-ylpyrimidin-4-amine is sourced from PubChem (CID 56597270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).