2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

C16H13F4N3O3S — CID 59416209

IUPAC2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCS(=O)c1nc2[nH]ccc2c(=O)n1-c1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C16H13F4N3O3S/c1-2-27(25)15-22-13-10(5-6-21-13)14(24)23(15)9-3-4-12(11(17)7-9)26-8-16(18,19)20/h3-7,21H,2,8H2,1H3
InChIKeyGZSPXIMOKYQVAJ-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.92
Rot. Bonds5

About 2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 59416209) has the molecular formula C16H13F4N3O3S and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID59416209
Molecular FormulaC16H13F4N3O3S
Molecular Weight403.36 g/mol
Exact Mass403.06
IUPAC Name2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCS(=O)c1nc2[nH]ccc2c(=O)n1-c1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C16H13F4N3O3S/c1-2-27(25)15-22-13-10(5-6-21-13)14(24)23(15)9-3-4-12(11(17)7-9)26-8-16(18,19)20/h3-7,21H,2,8H2,1H3
InChIKeyGZSPXIMOKYQVAJ-UHFFFAOYSA-N
XLogP2.92
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 59416209) is 2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is CCS(=O)c1nc2[nH]ccc2c(=O)n1-c1ccc(OCC(F)(F)F)c(F)c1.
What is the InChIKey of 2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is GZSPXIMOKYQVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O3S/c1-2-27(25)15-22-13-10(5-6-21-13)14(24)23(15)9-3-4-12(11(17)7-9)26-8-16(18,19)20/h3-7,21H,2,8H2,1H3.
What are the key properties of 2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 403.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 59416209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).