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

C26H22F2N6OS — CID 57445106

IUPAC5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESFc1ccc(C2CCCO2)c(-c2cccc3cc(-c4nc(NCCn5ccnn5)ncc4F)sc23)c1
InChIInChI=1S/C26H22F2N6OS/c27-17-6-7-18(22-5-2-12-35-22)20(14-17)19-4-1-3-16-13-23(36-25(16)19)24-21(28)15-30-26(32-24)29-8-10-34-11-9-31-33-34/h1,3-4,6-7,9,11,13-15,22H,2,5,8,10,12H2,(H,29,30,32)
InChIKeyATLUBHRXYALFHT-UHFFFAOYSA-N
MW504.57 g/mol
LogP5.86
Rot. Bonds7

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

5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (PubChem CID 57445106) has the molecular formula C26H22F2N6OS and a molecular weight of 504.57 g/mol. Its IUPAC name is 5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
PubChem CID57445106
Molecular FormulaC26H22F2N6OS
Molecular Weight504.57 g/mol
Exact Mass504.15
IUPAC Name5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine
SMILESFc1ccc(C2CCCO2)c(-c2cccc3cc(-c4nc(NCCn5ccnn5)ncc4F)sc23)c1
InChIInChI=1S/C26H22F2N6OS/c27-17-6-7-18(22-5-2-12-35-22)20(14-17)19-4-1-3-16-13-23(36-25(16)19)24-21(28)15-30-26(32-24)29-8-10-34-11-9-31-33-34/h1,3-4,6-7,9,11,13-15,22H,2,5,8,10,12H2,(H,29,30,32)
InChIKeyATLUBHRXYALFHT-UHFFFAOYSA-N
XLogP5.86
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine (CID 57445106) is 5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is Fc1ccc(C2CCCO2)c(-c2cccc3cc(-c4nc(NCCn5ccnn5)ncc4F)sc23)c1.
What is the InChIKey of 5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
The InChIKey is ATLUBHRXYALFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6OS/c27-17-6-7-18(22-5-2-12-35-22)20(14-17)19-4-1-3-16-13-23(36-25(16)19)24-21(28)15-30-26(32-24)29-8-10-34-11-9-31-33-34/h1,3-4,6-7,9,11,13-15,22H,2,5,8,10,12H2,(H,29,30,32).
What are the key properties of 5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine?
5-fluoro-4-[7-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine has a molecular weight of 504.57 g/mol, XLogP of 5.86, 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-[5-fluoro-2-(oxolan-2-yl)phenyl]-1-benzothiophen-2-yl]-N-[2-(triazol-1-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 57445106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).