[5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C36H41N5O2Si — CID 89027423

About [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 89027423) has the molecular formula C36H41N5O2Si and a molecular weight of 603.84 g/mol. Its IUPAC name is [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 89027423
• Molecular Formula: C36H41N5O2Si
• Molecular Weight: 603.84 g/mol
• Exact Mass: 603.30
• IUPAC Name: [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CCC(C)(CO[Si](C)(C)C(C)(C)C)n1cc(C(=O)c2cncc(N=C(c3ccccc3)c3ccccc3)c2)c2cncnc21
• InChI: InChI=1S/C36H41N5O2Si/c1-8-36(5,24-43-44(6,7)35(2,3)4)41-23-31(30-22-38-25-39-34(30)41)33(42)28-19-29(21-37-20-28)40-32(26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-23,25H,8,24H2,1-7H3
• InChIKey: OOZCZBDHZBNLAA-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 82.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.84
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 89027423) is [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CCC(C)(CO[Si](C)(C)C(C)(C)C)n1cc(C(=O)c2cncc(N=C(c3ccccc3)c3ccccc3)c2)c2cncnc21.

What is the InChIKey of [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is OOZCZBDHZBNLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O2Si/c1-8-36(5,24-43-44(6,7)35(2,3)4)41-23-31(30-22-38-25-39-34(30)41)33(42)28-19-29(21-37-20-28)40-32(26-15-11-9-12-16-26)27-17-13-10-14-18-27/h9-23,25H,8,24H2,1-7H3.

What are the key properties of [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 603.84 g/mol, XLogP of 8.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(benzhydrylideneamino)-3-pyridinyl]-[7-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 89027423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).