4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine

C26H18F2N6O4S2 — CID 102508893

IUPAC4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine
SMILESCSc1nc(F)cc(Oc2cccc(Oc3cc(Oc4cccc(Oc5cc(F)nc(SC)n5)c4)ncn3)c2)n1
InChIInChI=1S/C26H18F2N6O4S2/c1-39-25-31-19(27)11-23(33-25)37-17-7-3-5-15(9-17)35-21-13-22(30-14-29-21)36-16-6-4-8-18(10-16)38-24-12-20(28)32-26(34-24)40-2/h3-14H,1-2H3
InChIKeyBRNBTRGYPMTEET-UHFFFAOYSA-N
MW580.60 g/mol
LogP6.95
Rot. Bonds10

About 4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine

4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine (PubChem CID 102508893) has the molecular formula C26H18F2N6O4S2 and a molecular weight of 580.60 g/mol. Its IUPAC name is 4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine
PubChem CID102508893
Molecular FormulaC26H18F2N6O4S2
Molecular Weight580.60 g/mol
Exact Mass580.08
IUPAC Name4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine
SMILESCSc1nc(F)cc(Oc2cccc(Oc3cc(Oc4cccc(Oc5cc(F)nc(SC)n5)c4)ncn3)c2)n1
InChIInChI=1S/C26H18F2N6O4S2/c1-39-25-31-19(27)11-23(33-25)37-17-7-3-5-15(9-17)35-21-13-22(30-14-29-21)36-16-6-4-8-18(10-16)38-24-12-20(28)32-26(34-24)40-2/h3-14H,1-2H3
InChIKeyBRNBTRGYPMTEET-UHFFFAOYSA-N
XLogP6.95
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine (CID 102508893) is 4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine is CSc1nc(F)cc(Oc2cccc(Oc3cc(Oc4cccc(Oc5cc(F)nc(SC)n5)c4)ncn3)c2)n1.
What is the InChIKey of 4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine?
The InChIKey is BRNBTRGYPMTEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N6O4S2/c1-39-25-31-19(27)11-23(33-25)37-17-7-3-5-15(9-17)35-21-13-22(30-14-29-21)36-16-6-4-8-18(10-16)38-24-12-20(28)32-26(34-24)40-2/h3-14H,1-2H3.
What are the key properties of 4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine?
4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine has a molecular weight of 580.60 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-[3-[6-[3-(6-fluoro-2-methylsulfanylpyrimidin-4-yl)oxyphenoxy]pyrimidin-4-yl]oxyphenoxy]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 102508893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).