2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

C26H33ClFN3O3Si — CID 177284862

About 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 177284862) has the molecular formula C26H33ClFN3O3Si and a molecular weight of 518.11 g/mol. Its IUPAC name is 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

• Compound Name: 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• PubChem CID: 177284862
• Molecular Formula: C26H33ClFN3O3Si
• Molecular Weight: 518.11 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• SMILES: CC(C)(C)[Si](C)(C)OCc1nc(Cl)c2c(n1)N(c1cc(F)c3c(c1)CCO3)C(=O)C21CCCCC1
• InChI: InChI=1S/C26H33ClFN3O3Si/c1-25(2,3)35(4,5)34-15-19-29-22(27)20-23(30-19)31(24(32)26(20)10-7-6-8-11-26)17-13-16-9-12-33-21(16)18(28)14-17/h13-14H,6-12,15H2,1-5H3
• InChIKey: KUJNOTZRBWQWEH-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 64.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.11
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?

The IUPAC name of 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 177284862) is 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

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

The canonical SMILES for 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is CC(C)(C)[Si](C)(C)OCc1nc(Cl)c2c(n1)N(c1cc(F)c3c(c1)CCO3)C(=O)C21CCCCC1.

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

The InChIKey is KUJNOTZRBWQWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN3O3Si/c1-25(2,3)35(4,5)34-15-19-29-22(27)20-23(30-19)31(24(32)26(20)10-7-6-8-11-26)17-13-16-9-12-33-21(16)18(28)14-17/h13-14H,6-12,15H2,1-5H3.

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

2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 518.11 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-chloro-7'-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 177284862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).