5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

C18H14FN5O2S2 — CID 130398339

IUPAC5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCSc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F
InChIInChI=1S/C18H14FN5O2S2/c1-11-3-5-12(6-4-11)28(25,26)24-9-14(13-7-20-10-22-17(13)24)16-21-8-15(19)18(23-16)27-2/h3-10H,1-2H3
InChIKeyNPCAOXQUHSJBIU-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.29
Rot. Bonds4

About 5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 130398339) has the molecular formula C18H14FN5O2S2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
PubChem CID130398339
Molecular FormulaC18H14FN5O2S2
Molecular Weight415.48 g/mol
Exact Mass415.06
IUPAC Name5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCSc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F
InChIInChI=1S/C18H14FN5O2S2/c1-11-3-5-12(6-4-11)28(25,26)24-9-14(13-7-20-10-22-17(13)24)16-21-8-15(19)18(23-16)27-2/h3-10H,1-2H3
InChIKeyNPCAOXQUHSJBIU-UHFFFAOYSA-N
XLogP3.29
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (CID 130398339) is 5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is CSc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F.
What is the InChIKey of 5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The InChIKey is NPCAOXQUHSJBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S2/c1-11-3-5-12(6-4-11)28(25,26)24-9-14(13-7-20-10-22-17(13)24)16-21-8-15(19)18(23-16)27-2/h3-10H,1-2H3.
What are the key properties of 5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 415.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 130398339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).