5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

C24H21F3N8O3S — CID 131964938

IUPAC5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C3(CCCN3S(=O)(=O)C(F)(F)F)C(=O)N4)ncnc21
InChIInChI=1S/C24H21F3N8O3S/c1-3-34-20(15-10-28-13(2)29-11-15)33-19-18(30-12-31-21(19)34)14-5-6-17-16(9-14)23(22(36)32-17)7-4-8-35(23)39(37,38)24(25,26)27/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,32,36)
InChIKeyRWPZGBJXGLGXMG-UHFFFAOYSA-N
MW558.55 g/mol
LogP3.37
Rot. Bonds4

About 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 131964938) has the molecular formula C24H21F3N8O3S and a molecular weight of 558.55 g/mol. Its IUPAC name is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID131964938
Molecular FormulaC24H21F3N8O3S
Molecular Weight558.55 g/mol
Exact Mass558.14
IUPAC Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C3(CCCN3S(=O)(=O)C(F)(F)F)C(=O)N4)ncnc21
InChIInChI=1S/C24H21F3N8O3S/c1-3-34-20(15-10-28-13(2)29-11-15)33-19-18(30-12-31-21(19)34)14-5-6-17-16(9-14)23(22(36)32-17)7-4-8-35(23)39(37,38)24(25,26)27/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,32,36)
InChIKeyRWPZGBJXGLGXMG-UHFFFAOYSA-N
XLogP3.37
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 131964938) is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C3(CCCN3S(=O)(=O)C(F)(F)F)C(=O)N4)ncnc21.
What is the InChIKey of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is RWPZGBJXGLGXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O3S/c1-3-34-20(15-10-28-13(2)29-11-15)33-19-18(30-12-31-21(19)34)14-5-6-17-16(9-14)23(22(36)32-17)7-4-8-35(23)39(37,38)24(25,26)27/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,32,36).
What are the key properties of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 558.55 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-(trifluoromethylsulfonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 131964938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).