4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

C23H20F2N8OS — CID 25121262

IUPAC4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESNCCOc1cnc(F)cc1-c1cccc2cc(-c3nc(N)nc(CCn4ccnn4)c3F)sc12
InChIInChI=1S/C23H20F2N8OS/c24-19-11-15(17(12-28-19)34-9-5-26)14-3-1-2-13-10-18(35-22(13)14)21-20(25)16(30-23(27)31-21)4-7-33-8-6-29-32-33/h1-3,6,8,10-12H,4-5,7,9,26H2,(H2,27,30,31)
InChIKeyMDRTTYKGRJKWJN-UHFFFAOYSA-N
MW494.53 g/mol
LogP3.45
Rot. Bonds8

About 4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine

4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 25121262) has the molecular formula C23H20F2N8OS and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
PubChem CID25121262
Molecular FormulaC23H20F2N8OS
Molecular Weight494.53 g/mol
Exact Mass494.14
IUPAC Name4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESNCCOc1cnc(F)cc1-c1cccc2cc(-c3nc(N)nc(CCn4ccnn4)c3F)sc12
InChIInChI=1S/C23H20F2N8OS/c24-19-11-15(17(12-28-19)34-9-5-26)14-3-1-2-13-10-18(35-22(13)14)21-20(25)16(30-23(27)31-21)4-7-33-8-6-29-32-33/h1-3,6,8,10-12H,4-5,7,9,26H2,(H2,27,30,31)
InChIKeyMDRTTYKGRJKWJN-UHFFFAOYSA-N
XLogP3.45
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.45
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 4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 25121262) is 4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is NCCOc1cnc(F)cc1-c1cccc2cc(-c3nc(N)nc(CCn4ccnn4)c3F)sc12.
What is the InChIKey of 4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The InChIKey is MDRTTYKGRJKWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N8OS/c24-19-11-15(17(12-28-19)34-9-5-26)14-3-1-2-13-10-18(35-22(13)14)21-20(25)16(30-23(27)31-21)4-7-33-8-6-29-32-33/h1-3,6,8,10-12H,4-5,7,9,26H2,(H2,27,30,31).
What are the key properties of 4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 494.53 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[5-(2-aminoethoxy)-2-fluoro-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoro-6-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 25121262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).