tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C31H43N5O7Si — CID 58876293

About tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 58876293) has the molecular formula C31H43N5O7Si and a molecular weight of 625.80 g/mol. Its IUPAC name is tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 58876293
• Molecular Formula: C31H43N5O7Si
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.29
• IUPAC Name: tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: COc1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc([Si](C)(C)C)ccc2C)o1
• InChI: InChI=1S/C31H43N5O7Si/c1-19-10-11-21(44(7,8)9)18-23(19)42-24-13-12-22(41-24)26(37)33-25-27(39-5)34-29(35-28(25)40-6)32-20-14-16-36(17-15-20)30(38)43-31(2,3)4/h10-13,18,20H,14-17H2,1-9H3,(H,33,37)(H,32,34,35)
• InChIKey: JJVQPEYIDPVAEX-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 137.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 58876293) is tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate is COc1nc(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc([Si](C)(C)C)ccc2C)o1.

What is the InChIKey of tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is JJVQPEYIDPVAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O7Si/c1-19-10-11-21(44(7,8)9)18-23(19)42-24-13-12-22(41-24)26(37)33-25-27(39-5)34-29(35-28(25)40-6)32-20-14-16-36(17-15-20)30(38)43-31(2,3)4/h10-13,18,20H,14-17H2,1-9H3,(H,33,37)(H,32,34,35).

What are the key properties of tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 625.80 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4,6-dimethoxy-5-[[5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carbonyl]amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58876293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).