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

C23H19FN6OS — CID 59272452

IUPAC5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESCOc1ccccc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
InChIInChI=1S/C23H19FN6OS/c1-31-19-8-3-2-6-16(19)17-7-4-5-15-13-20(32-22(15)17)21-18(24)14-26-23(28-21)25-9-11-30-12-10-27-29-30/h2-8,10,12-14H,9,11H2,1H3,(H,25,26,28)
InChIKeyLUHVBQZDWBCSMI-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.88
Rot. Bonds7

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

5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 59272452) has the molecular formula C23H19FN6OS and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
PubChem CID59272452
Molecular FormulaC23H19FN6OS
Molecular Weight446.51 g/mol
Exact Mass446.13
IUPAC Name5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESCOc1ccccc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
InChIInChI=1S/C23H19FN6OS/c1-31-19-8-3-2-6-16(19)17-7-4-5-15-13-20(32-22(15)17)21-18(24)14-26-23(28-21)25-9-11-30-12-10-27-29-30/h2-8,10,12-14H,9,11H2,1H3,(H,25,26,28)
InChIKeyLUHVBQZDWBCSMI-UHFFFAOYSA-N
XLogP4.88
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-fluoro-4-[7-(2-fluoro-5-methyl-4-pyridinyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 25120564
5-fluoro-4-[7-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 71050180
5-fluoro-4-[7-[2-fluoro-5-[2-(methylamino)ethoxy]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332508
(1R)-1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethanol
CID 25121616
4-[7-[2-(1-amino-2-methylpropyl)-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 57445122
5-fluoro-4-[7-[2-fluoro-5-[1-(2-fluoroethylamino)ethyl]-4-pyridinyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332531
4-[7-[5-[1-(ethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 66738350
4-[7-[5-[(1R)-1-(dimethylamino)ethyl]-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332517
4-[7-(5-cyclopropyl-2-fluoro-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 59332520
4-[7-[2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 51358638
4-[7-[5-(1-azidoethyl)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
CID 86641881
2-[1-[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]ethylamino]ethanol
CID 59332497

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 59272452) is 5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is COc1ccccc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.
What is the InChIKey of 5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The InChIKey is LUHVBQZDWBCSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6OS/c1-31-19-8-3-2-6-16(19)17-7-4-5-15-13-20(32-22(15)17)21-18(24)14-26-23(28-21)25-9-11-30-12-10-27-29-30/h2-8,10,12-14H,9,11H2,1H3,(H,25,26,28).
What are the key properties of 5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 446.51 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[7-(2-methoxyphenyl)-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 59272452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).