2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

C23H28ClF2N3O2Si — CID 176889095

About 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 176889095) has the molecular formula C23H28ClF2N3O2Si and a molecular weight of 480.03 g/mol. Its IUPAC name is 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

• Compound Name: 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• PubChem CID: 176889095
• Molecular Formula: C23H28ClF2N3O2Si
• Molecular Weight: 480.03 g/mol
• Exact Mass: 479.16
• IUPAC Name: 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• SMILES: CC(C)(C)[Si](C)(C)OCc1nc(Cl)c2c(n1)N(c1ccc(F)c(F)c1)C(=O)C21CCCC1
• InChI: InChI=1S/C23H28ClF2N3O2Si/c1-22(2,3)32(4,5)31-13-17-27-19(24)18-20(28-17)29(14-8-9-15(25)16(26)12-14)21(30)23(18)10-6-7-11-23/h8-9,12H,6-7,10-11,13H2,1-5H3
• InChIKey: LZWYINTYUUVGQK-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 55.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.03
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The IUPAC name of 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 176889095) is 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

What is the SMILES notation for 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The canonical SMILES for 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is CC(C)(C)[Si](C)(C)OCc1nc(Cl)c2c(n1)N(c1ccc(F)c(F)c1)C(=O)C21CCCC1.

What is the InChIKey of 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The InChIKey is LZWYINTYUUVGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF2N3O2Si/c1-22(2,3)32(4,5)31-13-17-27-19(24)18-20(28-17)29(14-8-9-15(25)16(26)12-14)21(30)23(18)10-6-7-11-23/h8-9,12H,6-7,10-11,13H2,1-5H3.

What are the key properties of 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 480.03 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(3,4-difluorophenyl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 176889095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).