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

C26H28N8O — CID 131964802

IUPAC5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C3(CCN(C(C)C)C3)C(=O)N4)ncnc21
InChIInChI=1S/C26H28N8O/c1-5-34-23(18-11-27-16(4)28-12-18)32-22-21(29-14-30-24(22)34)17-6-7-20-19(10-17)26(25(35)31-20)8-9-33(13-26)15(2)3/h6-7,10-12,14-15H,5,8-9,13H2,1-4H3,(H,31,35)
InChIKeyBIJNRMCDGBJGFZ-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.58
Rot. Bonds4

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

5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 131964802) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID131964802
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C3(CCN(C(C)C)C3)C(=O)N4)ncnc21
InChIInChI=1S/C26H28N8O/c1-5-34-23(18-11-27-16(4)28-12-18)32-22-21(29-14-30-24(22)34)17-6-7-20-19(10-17)26(25(35)31-20)8-9-33(13-26)15(2)3/h6-7,10-12,14-15H,5,8-9,13H2,1-4H3,(H,31,35)
InChIKeyBIJNRMCDGBJGFZ-UHFFFAOYSA-N
XLogP3.58
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 131964802) is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)C3(CCN(C(C)C)C3)C(=O)N4)ncnc21.
What is the InChIKey of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is BIJNRMCDGBJGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-5-34-23(18-11-27-16(4)28-12-18)32-22-21(29-14-30-24(22)34)17-6-7-20-19(10-17)26(25(35)31-20)8-9-33(13-26)15(2)3/h6-7,10-12,14-15H,5,8-9,13H2,1-4H3,(H,31,35).
What are the key properties of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one?
5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 468.57 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1'-propan-2-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 131964802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).