4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

C22H18FN7S — CID 57445114

IUPAC4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESNc1ccccc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
InChIInChI=1S/C22H18FN7S/c23-17-13-26-22(25-8-10-30-11-9-27-29-30)28-20(17)19-12-14-4-3-6-16(21(14)31-19)15-5-1-2-7-18(15)24/h1-7,9,11-13H,8,10,24H2,(H,25,26,28)
InChIKeyZWANTGJOVIVJQY-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.45
Rot. Bonds6

About 4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 57445114) has the molecular formula C22H18FN7S and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
PubChem CID57445114
Molecular FormulaC22H18FN7S
Molecular Weight431.50 g/mol
Exact Mass431.13
IUPAC Name4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESNc1ccccc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
InChIInChI=1S/C22H18FN7S/c23-17-13-26-22(25-8-10-30-11-9-27-29-30)28-20(17)19-12-14-4-3-6-16(21(14)31-19)15-5-1-2-7-18(15)24/h1-7,9,11-13H,8,10,24H2,(H,25,26,28)
InChIKeyZWANTGJOVIVJQY-UHFFFAOYSA-N
XLogP4.45
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 57445114) is 4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is Nc1ccccc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.
What is the InChIKey of 4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The InChIKey is ZWANTGJOVIVJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7S/c23-17-13-26-22(25-8-10-30-11-9-27-29-30)28-20(17)19-12-14-4-3-6-16(21(14)31-19)15-5-1-2-7-18(15)24/h1-7,9,11-13H,8,10,24H2,(H,25,26,28).
What are the key properties of 4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 431.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-aminophenyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 57445114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).