tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C24H34Cl2FN5O3Si — CID 171657041

About tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171657041) has the molecular formula C24H34Cl2FN5O3Si and a molecular weight of 558.56 g/mol. Its IUPAC name is tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171657041
• Molecular Formula: C24H34Cl2FN5O3Si
• Molecular Weight: 558.56 g/mol
• Exact Mass: 557.18
• IUPAC Name: tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC[Si](CC)(CC)OC1CC2CN(c3nc(Cl)nc4c(F)c(Cl)ncc34)CC1N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H34Cl2FN5O3Si/c1-7-36(8-2,9-3)35-17-10-14-12-31(13-16(17)32(14)23(33)34-24(4,5)6)21-15-11-28-20(25)18(27)19(15)29-22(26)30-21/h11,14,16-17H,7-10,12-13H2,1-6H3
• InChIKey: UYUHWINYPISUBP-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 80.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171657041) is tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC[Si](CC)(CC)OC1CC2CN(c3nc(Cl)nc4c(F)c(Cl)ncc34)CC1N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UYUHWINYPISUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2FN5O3Si/c1-7-36(8-2,9-3)35-17-10-14-12-31(13-16(17)32(14)23(33)34-24(4,5)6)21-15-11-28-20(25)18(27)19(15)29-22(26)30-21/h11,14,16-17H,7-10,12-13H2,1-6H3.

What are the key properties of tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 558.56 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171657041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).