2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-(cyclopropylamino)-7'-(4-morpholin-4-ylphenyl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

C31H45N5O3Si — CID 177284258

About 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-(cyclopropylamino)-7'-(4-morpholin-4-ylphenyl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-(cyclopropylamino)-7'-(4-morpholin-4-ylphenyl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 177284258) has the molecular formula C31H45N5O3Si and a molecular weight of 563.82 g/mol. Its IUPAC name is 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-(cyclopropylamino)-7'-(4-morpholin-4-ylphenyl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

• Compound Name: 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-(cyclopropylamino)-7'-(4-morpholin-4-ylphenyl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• PubChem CID: 177284258
• Molecular Formula: C31H45N5O3Si
• Molecular Weight: 563.82 g/mol
• Exact Mass: 563.33
• IUPAC Name: 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-(cyclopropylamino)-7'-(4-morpholin-4-ylphenyl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
• SMILES: CC(C)(C)[Si](C)(C)OCc1nc(NC2CC2)c2c(n1)N(c1ccc(N3CCOCC3)cc1)C(=O)C21CCCCC1
• InChI: InChI=1S/C31H45N5O3Si/c1-30(2,3)40(4,5)39-21-25-33-27(32-22-9-10-22)26-28(34-25)36(29(37)31(26)15-7-6-8-16-31)24-13-11-23(12-14-24)35-17-19-38-20-18-35/h11-14,22H,6-10,15-21H2,1-5H3,(H,32,33,34)
• InChIKey: NSJWDGVJXFDGGX-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.82
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-(cyclopropylamino)-7'-(4-morpholin-4-ylphenyl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 177284258) is 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-(cyclopropylamino)-7'-(4-morpholin-4-ylphenyl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

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

The canonical SMILES for 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-(cyclopropylamino)-7'-(4-morpholin-4-ylphenyl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is CC(C)(C)[Si](C)(C)OCc1nc(NC2CC2)c2c(n1)N(c1ccc(N3CCOCC3)cc1)C(=O)C21CCCCC1.

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

The InChIKey is NSJWDGVJXFDGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O3Si/c1-30(2,3)40(4,5)39-21-25-33-27(32-22-9-10-22)26-28(34-25)36(29(37)31(26)15-7-6-8-16-31)24-13-11-23(12-14-24)35-17-19-38-20-18-35/h11-14,22H,6-10,15-21H2,1-5H3,(H,32,33,34).

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

2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-(cyclopropylamino)-7'-(4-morpholin-4-ylphenyl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 563.82 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-(cyclopropylamino)-7'-(4-morpholin-4-ylphenyl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 177284258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).