4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine

C20H25FN4O5S2 — CID 24899747

IUPAC4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCCS(=O)(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C20H25FN4O5S2/c1-3-32(28,29)24-9-6-14(7-10-24)30-20-16-8-11-25(19(16)22-13-23-20)18-5-4-15(12-17(18)21)31(2,26)27/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyXCISDIBSRQQNSN-UHFFFAOYSA-N
MW484.58 g/mol
LogP1.91
Rot. Bonds6

About 4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine

4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 24899747) has the molecular formula C20H25FN4O5S2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID24899747
Molecular FormulaC20H25FN4O5S2
Molecular Weight484.58 g/mol
Exact Mass484.13
IUPAC Name4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCCS(=O)(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C20H25FN4O5S2/c1-3-32(28,29)24-9-6-14(7-10-24)30-20-16-8-11-25(19(16)22-13-23-20)18-5-4-15(12-17(18)21)31(2,26)27/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyXCISDIBSRQQNSN-UHFFFAOYSA-N
XLogP1.91
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 24899747) is 4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine is CCS(=O)(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of 4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is XCISDIBSRQQNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O5S2/c1-3-32(28,29)24-9-6-14(7-10-24)30-20-16-8-11-25(19(16)22-13-23-20)18-5-4-15(12-17(18)21)31(2,26)27/h4-5,12-14H,3,6-11H2,1-2H3.
What are the key properties of 4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine?
4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 484.58 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylsulfonylpiperidin-4-yl)oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 24899747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).