2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol

C23H19F2N7O2S — CID 25120910

IUPAC2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol
SMILESOCCOc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
InChIInChI=1S/C23H19F2N7O2S/c24-17-12-28-23(26-4-6-32-7-5-29-31-32)30-21(17)19-10-14-2-1-3-15(22(14)35-19)16-11-20(25)27-13-18(16)34-9-8-33/h1-3,5,7,10-13,33H,4,6,8-9H2,(H,26,28,30)
InChIKeyBYRCWNIOZRJLFX-UHFFFAOYSA-N
MW495.52 g/mol
LogP3.77
Rot. Bonds9

About 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol

2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol (PubChem CID 25120910) has the molecular formula C23H19F2N7O2S and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol.

Molecular Properties

Compound Name2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol
PubChem CID25120910
Molecular FormulaC23H19F2N7O2S
Molecular Weight495.52 g/mol
Exact Mass495.13
IUPAC Name2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol
SMILESOCCOc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12
InChIInChI=1S/C23H19F2N7O2S/c24-17-12-28-23(26-4-6-32-7-5-29-31-32)30-21(17)19-10-14-2-1-3-15(22(14)35-19)16-11-20(25)27-13-18(16)34-9-8-33/h1-3,5,7,10-13,33H,4,6,8-9H2,(H,26,28,30)
InChIKeyBYRCWNIOZRJLFX-UHFFFAOYSA-N
XLogP3.77
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol?
The IUPAC name of 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol (CID 25120910) is 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol.
What is the SMILES notation for 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol?
The canonical SMILES for 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol is OCCOc1cnc(F)cc1-c1cccc2cc(-c3nc(NCCn4ccnn4)ncc3F)sc12.
What is the InChIKey of 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol?
The InChIKey is BYRCWNIOZRJLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O2S/c24-17-12-28-23(26-4-6-32-7-5-29-31-32)30-21(17)19-10-14-2-1-3-15(22(14)35-19)16-11-20(25)27-13-18(16)34-9-8-33/h1-3,5,7,10-13,33H,4,6,8-9H2,(H,26,28,30).
What are the key properties of 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol?
2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol has a molecular weight of 495.52 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-4-[2-[5-fluoro-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophen-7-yl]-3-pyridinyl]oxy]ethanol is sourced from PubChem (CID 25120910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).